Molecule SMILES: O=CC1C2OC2C11CC1
Rotational constants A, B, C (GHz): 2.1965, 1.70225, 1.15191
Dipole moment mu (Debye): 3.2002
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1077.0801
Zero-point vibrational energy (Hartree): 0.134379
Internal energy at 0 K (Hartree): -421.771131
Internal energy at 298.15 K (Hartree): -421.76314
Enthalpy at 298.15 K (Hartree): -421.762196
Free energy at 298.15 K (Hartree): -421.80424
Heat capacity at 298.15 K (cal/mol K): 30.015
Atomization energy at 0 K (kcal/mol): -1702.0459989651
Atomization energy at 298.15 K (kcal/mol): -1712.141363757
Atomization enthalpy at 298.15 K (kcal/mol): -1721.624279765
Atomization free energy at 298.15 K (kcal/mol): -1586.682234369