Molecule SMILES: CCC1CC1(O)C(C)C
Rotational constants A, B, C (GHz): 3.07898, 0.89164, 0.85097
Dipole moment mu (Debye): 1.2243
Isotropic polarizability alpha (Bohr^3): 89.6
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1573.682
Zero-point vibrational energy (Hartree): 0.226073
Internal energy at 0 K (Hartree): -389.491753
Internal energy at 298.15 K (Hartree): -389.480505
Enthalpy at 298.15 K (Hartree): -389.479561
Free energy at 298.15 K (Hartree): -389.527777
Heat capacity at 298.15 K (cal/mol K): 42.028
Atomization energy at 0 K (kcal/mol): -2289.5481626701
Atomization energy at 298.15 K (kcal/mol): -2304.7087801101
Atomization enthalpy at 298.15 K (kcal/mol): -2318.935664158
Atomization free energy at 298.15 K (kcal/mol): -2122.7857633931