Molecule SMILES: CCCC1CCC1(C)O
Rotational constants A, B, C (GHz): 2.82588, 0.85621, 0.78599
Dipole moment mu (Debye): 1.2331
Isotropic polarizability alpha (Bohr^3): 89.47
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1643.2819
Zero-point vibrational energy (Hartree): 0.227084
Internal energy at 0 K (Hartree): -389.495442
Internal energy at 298.15 K (Hartree): -389.484696
Enthalpy at 298.15 K (Hartree): -389.483752
Free energy at 298.15 K (Hartree): -389.53119
Heat capacity at 298.15 K (cal/mol K): 40.496
Atomization energy at 0 K (kcal/mol): -2291.8630433711
Atomization energy at 298.15 K (kcal/mol): -2307.3386703291
Atomization enthalpy at 298.15 K (kcal/mol): -2321.565554377
Atomization free energy at 298.15 K (kcal/mol): -2124.9274516101