Molecule SMILES: C1CC1CN=CNC=O
Rotational constants A, B, C (GHz): 3.46044, 0.76131, 0.64892
Dipole moment mu (Debye): 1.7262
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1705.1192
Zero-point vibrational energy (Hartree): 0.159193
Internal energy at 0 K (Hartree): -419.220649
Internal energy at 298.15 K (Hartree): -419.211337
Enthalpy at 298.15 K (Hartree): -419.210393
Free energy at 298.15 K (Hartree): -419.255863
Heat capacity at 298.15 K (cal/mol K): 33.309
Atomization energy at 0 K (kcal/mol): -1822.904859874
Atomization energy at 298.15 K (kcal/mol): -1833.9477632561
Atomization enthalpy at 298.15 K (kcal/mol): -1844.616671274
Atomization free energy at 298.15 K (kcal/mol): -1695.130849785