Molecule SMILES: CCC1(O)CC1C
Rotational constants A, B, C (GHz): 3.85855, 1.92675, 1.62737
Dipole moment mu (Debye): 1.2685
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 870.9935
Zero-point vibrational energy (Hartree): 0.169702
Internal energy at 0 K (Hartree): -310.912077
Internal energy at 298.15 K (Hartree): -310.903541
Enthalpy at 298.15 K (Hartree): -310.902597
Free energy at 298.15 K (Hartree): -310.944365
Heat capacity at 298.15 K (cal/mol K): 31.661
Atomization energy at 0 K (kcal/mol): -1734.17759731
Atomization energy at 298.15 K (kcal/mol): -1745.7074476761
Atomization enthalpy at 298.15 K (kcal/mol): -1756.377610712
Atomization free energy at 298.15 K (kcal/mol): -1610.066984763