Molecule SMILES: CCC12CC1(O)CC2O
Rotational constants A, B, C (GHz): 2.04746, 1.50469, 1.08833
Dipole moment mu (Debye): 1.8589
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1215.1784
Zero-point vibrational energy (Hartree): 0.180645
Internal energy at 0 K (Hartree): -424.196966
Internal energy at 298.15 K (Hartree): -424.187237
Enthalpy at 298.15 K (Hartree): -424.186293
Free energy at 298.15 K (Hartree): -424.231484
Heat capacity at 298.15 K (cal/mol K): 36.912
Atomization energy at 0 K (kcal/mol): -1968.576054152
Atomization energy at 298.15 K (kcal/mol): -1981.135019278
Atomization enthalpy at 298.15 K (kcal/mol): -1992.989919306
Atomization free energy at 298.15 K (kcal/mol): -1827.3545261931