Molecule SMILES: CC1C2COC12C
Rotational constants A, B, C (GHz): 3.63591, 2.79649, 2.16135
Dipole moment mu (Debye): 1.5474
Isotropic polarizability alpha (Bohr^3): 64.28
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 705.2911
Zero-point vibrational energy (Hartree): 0.147728
Internal energy at 0 K (Hartree): -309.684108
Internal energy at 298.15 K (Hartree): -309.676964
Enthalpy at 298.15 K (Hartree): -309.676019
Free energy at 298.15 K (Hartree): -309.714703
Heat capacity at 298.15 K (cal/mol K): 26.959
Atomization energy at 0 K (kcal/mol): -1591.467618003
Atomization energy at 298.15 K (kcal/mol): -1602.093855409
Atomization enthalpy at 298.15 K (kcal/mol): -1611.577398926
Atomization free energy at 298.15 K (kcal/mol): -1479.665594491