Molecule SMILES: CC1=C2CCC2COC1
Rotational constants A, B, C (GHz): 2.15405, 1.82903, 1.06335
Dipole moment mu (Debye): 1.4615
Isotropic polarizability alpha (Bohr^3): 86.73
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1172.6174
Zero-point vibrational energy (Hartree): 0.183844
Internal energy at 0 K (Hartree): -387.085727
Internal energy at 298.15 K (Hartree): -387.077388
Enthalpy at 298.15 K (Hartree): -387.076443
Free energy at 298.15 K (Hartree): -387.118371
Heat capacity at 298.15 K (cal/mol K): 32.53
Atomization energy at 0 K (kcal/mol): -2035.4484332641
Atomization energy at 298.15 K (kcal/mol): -2048.8802634091
Atomization enthalpy at 298.15 K (kcal/mol): -2060.734535928
Atomization free energy at 298.15 K (kcal/mol): -1893.3069771111