Molecule SMILES: CC1CC(O)C2CC12C
Rotational constants A, B, C (GHz): 2.41552, 1.42847, 1.07938
Dipole moment mu (Debye): 1.4798
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1229.5881
Zero-point vibrational energy (Hartree): 0.205771
Internal energy at 0 K (Hartree): -388.300805
Internal energy at 298.15 K (Hartree): -388.29139
Enthalpy at 298.15 K (Hartree): -388.290446
Free energy at 298.15 K (Hartree): -388.334254
Heat capacity at 298.15 K (cal/mol K): 37.01
Atomization energy at 0 K (kcal/mol): -2170.0691940521
Atomization energy at 298.15 K (kcal/mol): -2184.602930001
Atomization enthalpy at 298.15 K (kcal/mol): -2197.643822039
Atomization free energy at 298.15 K (kcal/mol): -2015.061920872