Molecule SMILES: COCC1(CN1)C(N)=O
Rotational constants A, B, C (GHz): 2.51941, 1.24419, 0.92488
Dipole moment mu (Debye): 5.1682
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1294.0103
Zero-point vibrational energy (Hartree): 0.158744
Internal energy at 0 K (Hartree): -456.336107
Internal energy at 298.15 K (Hartree): -456.326489
Enthalpy at 298.15 K (Hartree): -456.325545
Free energy at 298.15 K (Hartree): -456.370964
Heat capacity at 298.15 K (cal/mol K): 34.962
Atomization energy at 0 K (kcal/mol): -1758.6799412331
Atomization energy at 298.15 K (kcal/mol): -1769.530199352
Atomization enthalpy at 298.15 K (kcal/mol): -1780.19910737
Atomization free energy at 298.15 K (kcal/mol): -1630.425886759