Molecule SMILES: O=CC12OC1CC1CC21
Rotational constants A, B, C (GHz): 2.97206, 1.5027, 1.25533
Dipole moment mu (Debye): 2.6653
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1028.2724
Zero-point vibrational energy (Hartree): 0.136314
Internal energy at 0 K (Hartree): -421.814342
Internal energy at 298.15 K (Hartree): -421.807077
Enthalpy at 298.15 K (Hartree): -421.806133
Free energy at 298.15 K (Hartree): -421.846027
Heat capacity at 298.15 K (cal/mol K): 28.639
Atomization energy at 0 K (kcal/mol): -1729.1612903641
Atomization energy at 298.15 K (kcal/mol): -1739.71222669
Atomization enthalpy at 298.15 K (kcal/mol): -1749.195142698
Atomization free energy at 298.15 K (kcal/mol): -1612.903952952