Molecule SMILES: CCC1CC=C(C1)C=O
Rotational constants A, B, C (GHz): 4.35314, 0.81974, 0.712
Dipole moment mu (Debye): 3.4461
Isotropic polarizability alpha (Bohr^3): 87.87
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1604.4311
Zero-point vibrational energy (Hartree): 0.1822
Internal energy at 0 K (Hartree): -387.129597
Internal energy at 298.15 K (Hartree): -387.120291
Enthalpy at 298.15 K (Hartree): -387.119347
Free energy at 298.15 K (Hartree): -387.164224
Heat capacity at 298.15 K (cal/mol K): 34.225
Atomization energy at 0 K (kcal/mol): -2062.9772530941
Atomization energy at 298.15 K (kcal/mol): -2075.8022820361
Atomization enthalpy at 298.15 K (kcal/mol): -2087.657182064
Atomization free energy at 298.15 K (kcal/mol): -1922.0801472881