Molecule SMILES: CC(C=O)N=C(N)CO
Rotational constants A, B, C (GHz): 2.35984, 1.12327, 0.84837
Dipole moment mu (Debye): 1.8748
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1386.9355
Zero-point vibrational energy (Hartree): 0.156843
Internal energy at 0 K (Hartree): -456.360319
Internal energy at 298.15 K (Hartree): -456.350139
Enthalpy at 298.15 K (Hartree): -456.349195
Free energy at 298.15 K (Hartree): -456.395533
Heat capacity at 298.15 K (cal/mol K): 36.718
Atomization energy at 0 K (kcal/mol): -1773.8731891411
Atomization energy at 298.15 K (kcal/mol): -1784.3707872021
Atomization enthalpy at 298.15 K (kcal/mol): -1795.0396952201
Atomization free energy at 298.15 K (kcal/mol): -1645.8431553801