Molecule SMILES: CCC12CC3(O)C1CC23
Rotational constants A, B, C (GHz): 3.29346, 1.27418, 1.10394
Dipole moment mu (Debye): 1.4204
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3326
Electronic spatial extent r2 (Bohr^2): 1189.6706
Zero-point vibrational energy (Hartree): 0.181993
Internal energy at 0 K (Hartree): -387.024653
Internal energy at 298.15 K (Hartree): -387.016084
Enthalpy at 298.15 K (Hartree): -387.01514
Free energy at 298.15 K (Hartree): -387.057487
Heat capacity at 298.15 K (cal/mol K): 33.951
Atomization energy at 0 K (kcal/mol): -1997.1239485981
Atomization energy at 298.15 K (kcal/mol): -2010.411451673
Atomization enthalpy at 298.15 K (kcal/mol): -2022.266351701
Atomization free energy at 298.15 K (kcal/mol): -1855.101719155