Molecule SMILES: CC1CC2=COC=C2C1
Rotational constants A, B, C (GHz): 4.53147, 1.15992, 0.95452
Dipole moment mu (Debye): 1.283
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1233.3192
Zero-point vibrational energy (Hartree): 0.161813
Internal energy at 0 K (Hartree): -385.932258
Internal energy at 298.15 K (Hartree): -385.924719
Enthalpy at 298.15 K (Hartree): -385.923775
Free energy at 298.15 K (Hartree): -385.964171
Heat capacity at 298.15 K (cal/mol K): 30.047
Atomization energy at 0 K (kcal/mol): -1939.487874457
Atomization energy at 298.15 K (kcal/mol): -1951.6446063141
Atomization enthalpy at 298.15 K (kcal/mol): -1962.313514332
Atomization free energy at 298.15 K (kcal/mol): -1810.2586709971