Molecule SMILES: CC12CC1(O)C(C)(C)C2
Rotational constants A, B, C (GHz): 2.29811, 1.41952, 1.32123
Dipole moment mu (Debye): 1.0367
Isotropic polarizability alpha (Bohr^3): 85.94
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1171.0708
Zero-point vibrational energy (Hartree): 0.203113
Internal energy at 0 K (Hartree): -388.275757
Internal energy at 298.15 K (Hartree): -388.265652
Enthalpy at 298.15 K (Hartree): -388.264708
Free energy at 298.15 K (Hartree): -388.309544
Heat capacity at 298.15 K (cal/mol K): 39.385
Atomization energy at 0 K (kcal/mol): -2154.35134862
Atomization energy at 298.15 K (kcal/mol): -2168.452103359
Atomization enthalpy at 298.15 K (kcal/mol): -2181.492995397
Atomization free energy at 298.15 K (kcal/mol): -1999.5561734821