Molecule SMILES: O=C1CC2C1OC21CC1
Rotational constants A, B, C (GHz): 4.0576, 1.22664, 1.14467
Dipole moment mu (Debye): 3.5626
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1097.597
Zero-point vibrational energy (Hartree): 0.134877
Internal energy at 0 K (Hartree): -421.786158
Internal energy at 298.15 K (Hartree): -421.778569
Enthalpy at 298.15 K (Hartree): -421.777625
Free energy at 298.15 K (Hartree): -421.818496
Heat capacity at 298.15 K (cal/mol K): 29.51
Atomization energy at 0 K (kcal/mol): -1711.4755767081
Atomization energy at 298.15 K (kcal/mol): -1721.8232001181
Atomization enthalpy at 298.15 K (kcal/mol): -1731.306116126
Atomization free energy at 298.15 K (kcal/mol): -1595.6280026731