Molecule SMILES: O=C1CC2(O1)C1CCC21
Rotational constants A, B, C (GHz): 4.99975, 1.06958, 1.02965
Dipole moment mu (Debye): 4.3073
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1176.9752
Zero-point vibrational energy (Hartree): 0.136303
Internal energy at 0 K (Hartree): -421.817792
Internal energy at 298.15 K (Hartree): -421.810441
Enthalpy at 298.15 K (Hartree): -421.809497
Free energy at 298.15 K (Hartree): -421.849743
Heat capacity at 298.15 K (cal/mol K): 28.685
Atomization energy at 0 K (kcal/mol): -1731.3261964141
Atomization energy at 298.15 K (kcal/mol): -1741.8231669661
Atomization enthalpy at 298.15 K (kcal/mol): -1751.3060829741
Atomization free energy at 298.15 K (kcal/mol): -1615.235776396