Molecule SMILES: OC12CC=CC1C1CC21
Rotational constants A, B, C (GHz): 2.30759, 2.04178, 1.53253
Dipole moment mu (Debye): 1.3693
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 948.3856
Zero-point vibrational energy (Hartree): 0.160631
Internal energy at 0 K (Hartree): -385.86577
Internal energy at 298.15 K (Hartree): -385.858533
Enthalpy at 298.15 K (Hartree): -385.857589
Free energy at 298.15 K (Hartree): -385.896847
Heat capacity at 298.15 K (cal/mol K): 30.45
Atomization energy at 0 K (kcal/mol): -1897.766056065
Atomization energy at 298.15 K (kcal/mol): -1910.1122956401
Atomization enthalpy at 298.15 K (kcal/mol): -1920.781203658
Atomization free energy at 298.15 K (kcal/mol): -1768.0122550811