Molecule SMILES: CC1N=C(N)OC1C=O
Rotational constants A, B, C (GHz): 2.27257, 1.60463, 1.13038
Dipole moment mu (Debye): 1.0611
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1106.0362
Zero-point vibrational energy (Hartree): 0.135769
Internal energy at 0 K (Hartree): -455.176724
Internal energy at 298.15 K (Hartree): -455.168048
Enthalpy at 298.15 K (Hartree): -455.167103
Free energy at 298.15 K (Hartree): -455.210488
Heat capacity at 298.15 K (cal/mol K): 31.932
Atomization energy at 0 K (kcal/mol): -1659.0082942
Atomization energy at 298.15 K (kcal/mol): -1668.672560309
Atomization enthalpy at 298.15 K (kcal/mol): -1678.154848808
Atomization free energy at 298.15 K (kcal/mol): -1543.439334161