Molecule SMILES: O=CC1CN=COCO1
Rotational constants A, B, C (GHz): 3.46173, 1.21108, 0.9317
Dipole moment mu (Debye): 2.6117
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1183.3115
Zero-point vibrational energy (Hartree): 0.124145
Internal energy at 0 K (Hartree): -475.022417
Internal energy at 298.15 K (Hartree): -475.014302
Enthalpy at 298.15 K (Hartree): -475.013358
Free energy at 298.15 K (Hartree): -475.055967
Heat capacity at 298.15 K (cal/mol K): 28.922
Atomization energy at 0 K (kcal/mol): -1574.4502014321
Atomization energy at 298.15 K (kcal/mol): -1583.5779473461
Atomization enthalpy at 298.15 K (kcal/mol): -1592.467867349
Atomization free energy at 298.15 K (kcal/mol): -1465.4845186001