Molecule SMILES: CCCC1(O)CC1(C)C
Rotational constants A, B, C (GHz): 2.9199, 0.91511, 0.80182
Dipole moment mu (Debye): 1.2847
Isotropic polarizability alpha (Bohr^3): 90.21
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1602.6125
Zero-point vibrational energy (Hartree): 0.225678
Internal energy at 0 K (Hartree): -389.491466
Internal energy at 298.15 K (Hartree): -389.480071
Enthalpy at 298.15 K (Hartree): -389.479126
Free energy at 298.15 K (Hartree): -389.527611
Heat capacity at 298.15 K (cal/mol K): 42.459
Atomization energy at 0 K (kcal/mol): -2289.3680675871
Atomization energy at 298.15 K (kcal/mol): -2304.4364412041
Atomization enthalpy at 298.15 K (kcal/mol): -2318.662697743
Atomization free energy at 298.15 K (kcal/mol): -2122.681596899