Molecule SMILES: O=CC1C2OC1C21CC1
Rotational constants A, B, C (GHz): 4.39077, 1.06101, 0.95284
Dipole moment mu (Debye): 3.1906
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1230.7094
Zero-point vibrational energy (Hartree): 0.134393
Internal energy at 0 K (Hartree): -421.733795
Internal energy at 298.15 K (Hartree): -421.726021
Enthalpy at 298.15 K (Hartree): -421.725077
Free energy at 298.15 K (Hartree): -421.766283
Heat capacity at 298.15 K (cal/mol K): 29.785
Atomization energy at 0 K (kcal/mol): -1678.617322941
Atomization energy at 298.15 K (kcal/mol): -1688.8488571861
Atomization enthalpy at 298.15 K (kcal/mol): -1698.331773194
Atomization free energy at 298.15 K (kcal/mol): -1562.863875256