Molecule SMILES: O=COC1CC2CC12
Rotational constants A, B, C (GHz): 5.95715, 1.16477, 1.09147
Dipole moment mu (Debye): 4.2508
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1080.6872
Zero-point vibrational energy (Hartree): 0.130429
Internal energy at 0 K (Hartree): -383.731186
Internal energy at 298.15 K (Hartree): -383.723884
Enthalpy at 298.15 K (Hartree): -383.72294
Free energy at 298.15 K (Hartree): -383.763788
Heat capacity at 298.15 K (cal/mol K): 26.538
Atomization energy at 0 K (kcal/mol): -1580.828202908
Atomization energy at 298.15 K (kcal/mol): -1590.466741148
Atomization enthalpy at 298.15 K (kcal/mol): -1599.35728866
Atomization free energy at 298.15 K (kcal/mol): -1474.273409654