Molecule SMILES: CCC12C3C4C1C4(O)C23
Rotational constants A, B, C (GHz): 4.12512, 1.12401, 1.11962
Dipole moment mu (Debye): 1.5024
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1184.2393
Zero-point vibrational energy (Hartree): 0.157473
Internal energy at 0 K (Hartree): -385.778955
Internal energy at 298.15 K (Hartree): -385.770679
Enthalpy at 298.15 K (Hartree): -385.769735
Free energy at 298.15 K (Hartree): -385.811648
Heat capacity at 298.15 K (cal/mol K): 32.634
Atomization energy at 0 K (kcal/mol): -1843.2888622301
Atomization energy at 298.15 K (kcal/mol): -1854.9831199541
Atomization enthalpy at 298.15 K (kcal/mol): -1865.652027972
Atomization free energy at 298.15 K (kcal/mol): -1714.5491157901