Molecule SMILES: CC1(C)CC1(O)C1CC1
Rotational constants A, B, C (GHz): 2.66393, 1.28915, 1.03679
Dipole moment mu (Debye): 1.4059
Isotropic polarizability alpha (Bohr^3): 86.08
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1274.7176
Zero-point vibrational energy (Hartree): 0.203493
Internal energy at 0 K (Hartree): -388.268147
Internal energy at 298.15 K (Hartree): -388.258016
Enthalpy at 298.15 K (Hartree): -388.257072
Free energy at 298.15 K (Hartree): -388.302445
Heat capacity at 298.15 K (cal/mol K): 39.182
Atomization energy at 0 K (kcal/mol): -2149.57600513
Atomization energy at 298.15 K (kcal/mol): -2163.6604446351
Atomization enthalpy at 298.15 K (kcal/mol): -2176.701336673
Atomization free energy at 298.15 K (kcal/mol): -1995.101487091