Molecule SMILES: CCC12C3C1C1C3OC21
Rotational constants A, B, C (GHz): 3.2412, 1.58945, 1.36695
Dipole moment mu (Debye): 1.7172
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1009.3166
Zero-point vibrational energy (Hartree): 0.159832
Internal energy at 0 K (Hartree): -385.810299
Internal energy at 298.15 K (Hartree): -385.802977
Enthalpy at 298.15 K (Hartree): -385.802032
Free energy at 298.15 K (Hartree): -385.842274
Heat capacity at 298.15 K (cal/mol K): 29.335
Atomization energy at 0 K (kcal/mol): -1862.9575043261
Atomization energy at 298.15 K (kcal/mol): -1875.2504056361
Atomization enthalpy at 298.15 K (kcal/mol): -1885.918686145
Atomization free energy at 298.15 K (kcal/mol): -1733.767206424