Molecule SMILES: CCCC1(O)C(C)C1C
Rotational constants A, B, C (GHz): 2.10846, 0.99856, 0.93487
Dipole moment mu (Debye): 1.3763
Isotropic polarizability alpha (Bohr^3): 89.45
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1521.2839
Zero-point vibrational energy (Hartree): 0.226039
Internal energy at 0 K (Hartree): -389.488665
Internal energy at 298.15 K (Hartree): -389.47716
Enthalpy at 298.15 K (Hartree): -389.476216
Free energy at 298.15 K (Hartree): -389.525182
Heat capacity at 298.15 K (cal/mol K): 42.196
Atomization energy at 0 K (kcal/mol): -2287.6104148781
Atomization energy at 298.15 K (kcal/mol): -2302.6097625051
Atomization enthalpy at 298.15 K (kcal/mol): -2316.836646553
Atomization free energy at 298.15 K (kcal/mol): -2121.157377538