Molecule SMILES: CC1C=CCC11COC1
Rotational constants A, B, C (GHz): 2.65776, 1.46305, 1.18364
Dipole moment mu (Debye): 1.9503
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1130.9047
Zero-point vibrational energy (Hartree): 0.183364
Internal energy at 0 K (Hartree): -387.079883
Internal energy at 298.15 K (Hartree): -387.071435
Enthalpy at 298.15 K (Hartree): -387.070491
Free energy at 298.15 K (Hartree): -387.113228
Heat capacity at 298.15 K (cal/mol K): 32.463
Atomization energy at 0 K (kcal/mol): -2031.7812706681
Atomization energy at 298.15 K (kcal/mol): -2045.1447023321
Atomization enthalpy at 298.15 K (kcal/mol): -2056.99960236
Atomization free energy at 298.15 K (kcal/mol): -1890.0796983241