Molecule SMILES: O=C1COC2C3CC1C23
Rotational constants A, B, C (GHz): 2.98931, 1.7914, 1.38033
Dipole moment mu (Debye): 2.7302
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 938.1851
Zero-point vibrational energy (Hartree): 0.137916
Internal energy at 0 K (Hartree): -421.810681
Internal energy at 298.15 K (Hartree): -421.803897
Enthalpy at 298.15 K (Hartree): -421.802953
Free energy at 298.15 K (Hartree): -421.841867
Heat capacity at 298.15 K (cal/mol K): 27.32
Atomization energy at 0 K (kcal/mol): -1726.863979915
Atomization energy at 298.15 K (kcal/mol): -1737.71674807
Atomization enthalpy at 298.15 K (kcal/mol): -1747.199664078
Atomization free energy at 298.15 K (kcal/mol): -1610.293515512