Molecule SMILES: CC12OC1C1CCC21O
Rotational constants A, B, C (GHz): 2.48003, 1.85775, 1.38705
Dipole moment mu (Debye): 1.8321
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 998.9047
Zero-point vibrational energy (Hartree): 0.157743
Internal energy at 0 K (Hartree): -422.971827
Internal energy at 298.15 K (Hartree): -422.963555
Enthalpy at 298.15 K (Hartree): -422.962611
Free energy at 298.15 K (Hartree): -423.00398
Heat capacity at 298.15 K (cal/mol K): 32.894
Atomization energy at 0 K (kcal/mol): -1827.6419253151
Atomization energy at 298.15 K (kcal/mol): -1839.3380655661
Atomization enthalpy at 298.15 K (kcal/mol): -1850.006973584
Atomization free energy at 298.15 K (kcal/mol): -1698.307300343