Molecule SMILES: CC1(CN1C=O)C=O
Rotational constants A, B, C (GHz): 4.9042, 1.23891, 1.16913
Dipole moment mu (Debye): 1.103
Isotropic polarizability alpha (Bohr^3): 64.35
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1021.2334
Zero-point vibrational energy (Hartree): 0.116157
Internal energy at 0 K (Hartree): -399.803939
Internal energy at 298.15 K (Hartree): -399.795627
Enthalpy at 298.15 K (Hartree): -399.794682
Free energy at 298.15 K (Hartree): -399.836958
Heat capacity at 298.15 K (cal/mol K): 28.924
Atomization energy at 0 K (kcal/mol): -1477.877193841
Atomization energy at 298.15 K (kcal/mol): -1485.9927677381
Atomization enthalpy at 298.15 K (kcal/mol): -1494.2896917361
Atomization free energy at 298.15 K (kcal/mol): -1377.961445807