Molecule SMILES: O=CC1C2CC3OC2C13
Rotational constants A, B, C (GHz): 4.0265, 1.38303, 1.28825
Dipole moment mu (Debye): 2.0876
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 990.1235
Zero-point vibrational energy (Hartree): 0.137267
Internal energy at 0 K (Hartree): -421.785087
Internal energy at 298.15 K (Hartree): -421.778353
Enthalpy at 298.15 K (Hartree): -421.777409
Free energy at 298.15 K (Hartree): -421.816552
Heat capacity at 298.15 K (cal/mol K): 26.763
Atomization energy at 0 K (kcal/mol): -1710.803514569
Atomization energy at 298.15 K (kcal/mol): -1721.6876581741
Atomization enthalpy at 298.15 K (kcal/mol): -1731.170574182
Atomization free energy at 298.15 K (kcal/mol): -1594.4081251771