Molecule SMILES: CC1(CCC1O)C1CC1
Rotational constants A, B, C (GHz): 2.62351, 1.23022, 1.07764
Dipole moment mu (Debye): 1.3125
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1264.6733
Zero-point vibrational energy (Hartree): 0.20496
Internal energy at 0 K (Hartree): -388.26547
Internal energy at 298.15 K (Hartree): -388.255773
Enthalpy at 298.15 K (Hartree): -388.254829
Free energy at 298.15 K (Hartree): -388.300215
Heat capacity at 298.15 K (cal/mol K): 37.354
Atomization energy at 0 K (kcal/mol): -2147.896163537
Atomization energy at 298.15 K (kcal/mol): -2162.252941948
Atomization enthalpy at 298.15 K (kcal/mol): -2175.293833986
Atomization free energy at 298.15 K (kcal/mol): -1993.702142021