Molecule SMILES: CC(C)N=C(C)NC=O
Rotational constants A, B, C (GHz): 3.92961, 0.72745, 0.71096
Dipole moment mu (Debye): 1.7819
Isotropic polarizability alpha (Bohr^3): 87.98
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1700.1665
Zero-point vibrational energy (Hartree): 0.180174
Internal energy at 0 K (Hartree): -420.452411
Internal energy at 298.15 K (Hartree): -420.441611
Enthalpy at 298.15 K (Hartree): -420.440667
Free energy at 298.15 K (Hartree): -420.489693
Heat capacity at 298.15 K (cal/mol K): 38.043
Atomization energy at 0 K (kcal/mol): -1967.994980818
Atomization energy at 298.15 K (kcal/mol): -1979.8812562961
Atomization enthalpy at 298.15 K (kcal/mol): -1991.736156324
Atomization free energy at 298.15 K (kcal/mol): -1828.147697569