Molecule SMILES: CC1CCC(C)(O)C1C
Rotational constants A, B, C (GHz): 2.34994, 1.32432, 1.1515
Dipole moment mu (Debye): 1.3522
Isotropic polarizability alpha (Bohr^3): 87.58
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1260.8242
Zero-point vibrational energy (Hartree): 0.22812
Internal energy at 0 K (Hartree): -389.516976
Internal energy at 298.15 K (Hartree): -389.506602
Enthalpy at 298.15 K (Hartree): -389.505658
Free energy at 298.15 K (Hartree): -389.551718
Heat capacity at 298.15 K (cal/mol K): 40.308
Atomization energy at 0 K (kcal/mol): -2305.3758221771
Atomization energy at 298.15 K (kcal/mol): -2321.0848824831
Atomization enthalpy at 298.15 K (kcal/mol): -2335.311766531
Atomization free energy at 298.15 K (kcal/mol): -2137.8089563621