Molecule SMILES: CC1C2COC2C11CO1
Rotational constants A, B, C (GHz): 2.38594, 1.72104, 1.26769
Dipole moment mu (Debye): 2.1095
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1051.9919
Zero-point vibrational energy (Hartree): 0.158752
Internal energy at 0 K (Hartree): -422.965309
Internal energy at 298.15 K (Hartree): -422.957198
Enthalpy at 298.15 K (Hartree): -422.956254
Free energy at 298.15 K (Hartree): -422.998131
Heat capacity at 298.15 K (cal/mol K): 31.033
Atomization energy at 0 K (kcal/mol): -1823.5518216531
Atomization energy at 298.15 K (kcal/mol): -1835.348990853
Atomization enthalpy at 298.15 K (kcal/mol): -1846.017898871
Atomization free energy at 298.15 K (kcal/mol): -1694.637000202