Molecule SMILES: CCC1C2C(C)C1C2O
Rotational constants A, B, C (GHz): 1.9171, 1.45273, 0.93897
Dipole moment mu (Debye): 1.6911
Isotropic polarizability alpha (Bohr^3): 86.59
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1352.2736
Zero-point vibrational energy (Hartree): 0.204933
Internal energy at 0 K (Hartree): -388.231576
Internal energy at 298.15 K (Hartree): -388.221739
Enthalpy at 298.15 K (Hartree): -388.220794
Free energy at 298.15 K (Hartree): -388.267036
Heat capacity at 298.15 K (cal/mol K): 37.106
Atomization energy at 0 K (kcal/mol): -2126.6273734911
Atomization energy at 298.15 K (kcal/mol): -2140.8963006421
Atomization enthalpy at 298.15 K (kcal/mol): -2153.936565171
Atomization free energy at 298.15 K (kcal/mol): -1972.8820209101