Molecule SMILES: CCC12COC1CC2C
Rotational constants A, B, C (GHz): 1.98394, 1.52002, 1.24556
Dipole moment mu (Debye): 1.9515
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1200.5246
Zero-point vibrational energy (Hartree): 0.205216
Internal energy at 0 K (Hartree): -388.265077
Internal energy at 298.15 K (Hartree): -388.255593
Enthalpy at 298.15 K (Hartree): -388.254649
Free energy at 298.15 K (Hartree): -388.299907
Heat capacity at 298.15 K (cal/mol K): 35.821
Atomization energy at 0 K (kcal/mol): -2147.6495525001
Atomization energy at 298.15 K (kcal/mol): -2162.139990328
Atomization enthalpy at 298.15 K (kcal/mol): -2175.180882366
Atomization free energy at 298.15 K (kcal/mol): -1993.5088692491