Molecule SMILES: O=CC1OC11C2CC1C2
Rotational constants A, B, C (GHz): 3.86366, 1.14077, 1.02802
Dipole moment mu (Debye): 2.9914
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1174.0579
Zero-point vibrational energy (Hartree): 0.1352
Internal energy at 0 K (Hartree): -421.756154
Internal energy at 298.15 K (Hartree): -421.748635
Enthalpy at 298.15 K (Hartree): -421.747691
Free energy at 298.15 K (Hartree): -421.788508
Heat capacity at 298.15 K (cal/mol K): 28.884
Atomization energy at 0 K (kcal/mol): -1692.647796672
Atomization energy at 298.15 K (kcal/mol): -1703.039345712
Atomization enthalpy at 298.15 K (kcal/mol): -1712.52226172
Atomization free energy at 298.15 K (kcal/mol): -1576.810262781