Molecule SMILES: CC1COC2C(O)C12C
Rotational constants A, B, C (GHz): 1.8682, 1.77946, 1.50337
Dipole moment mu (Debye): 1.1112
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1066.6846
Zero-point vibrational energy (Hartree): 0.181966
Internal energy at 0 K (Hartree): -424.213838
Internal energy at 298.15 K (Hartree): -424.204568
Enthalpy at 298.15 K (Hartree): -424.203624
Free energy at 298.15 K (Hartree): -424.247323
Heat capacity at 298.15 K (cal/mol K): 35.28
Atomization energy at 0 K (kcal/mol): -1979.1633860001
Atomization energy at 298.15 K (kcal/mol): -1992.010377757
Atomization enthalpy at 298.15 K (kcal/mol): -2003.865277785
Atomization free energy at 298.15 K (kcal/mol): -1837.293641244