Molecule SMILES: O=C1CC(C=C1)C1CO1
Rotational constants A, B, C (GHz): 4.69069, 0.94818, 0.8297
Dipole moment mu (Debye): 2.4222
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1336.2064
Zero-point vibrational energy (Hartree): 0.136149
Internal energy at 0 K (Hartree): -421.836393
Internal energy at 298.15 K (Hartree): -421.828486
Enthalpy at 298.15 K (Hartree): -421.827542
Free energy at 298.15 K (Hartree): -421.869846
Heat capacity at 298.15 K (cal/mol K): 29.285
Atomization energy at 0 K (kcal/mol): -1742.9984913231
Atomization energy at 298.15 K (kcal/mol): -1753.146566871
Atomization enthalpy at 298.15 K (kcal/mol): -1762.629482879
Atomization free energy at 298.15 K (kcal/mol): -1627.850589823