Molecule SMILES: CCC1C2COC1C2C
Rotational constants A, B, C (GHz): 2.42805, 1.3459, 1.08976
Dipole moment mu (Debye): 1.6231
Isotropic polarizability alpha (Bohr^3): 85.3
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1263.0035
Zero-point vibrational energy (Hartree): 0.206711
Internal energy at 0 K (Hartree): -388.274583
Internal energy at 298.15 K (Hartree): -388.265665
Enthalpy at 298.15 K (Hartree): -388.264721
Free energy at 298.15 K (Hartree): -388.308113
Heat capacity at 298.15 K (cal/mol K): 34.747
Atomization energy at 0 K (kcal/mol): -2153.6146530541
Atomization energy at 298.15 K (kcal/mol): -2168.4602609761
Atomization enthalpy at 298.15 K (kcal/mol): -2181.501153014
Atomization free energy at 298.15 K (kcal/mol): -1998.658208103