Molecule SMILES: C1CC2(CCC=C2)O1
Rotational constants A, B, C (GHz): 4.6593, 1.61361, 1.49333
Dipole moment mu (Debye): 1.7025
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 912.5949
Zero-point vibrational energy (Hartree): 0.155243
Internal energy at 0 K (Hartree): -347.801268
Internal energy at 298.15 K (Hartree): -347.794143
Enthalpy at 298.15 K (Hartree): -347.793199
Free energy at 298.15 K (Hartree): -347.833145
Heat capacity at 298.15 K (cal/mol K): 27.158
Atomization energy at 0 K (kcal/mol): -1761.138521495
Atomization energy at 298.15 K (kcal/mol): -1772.6658618251
Atomization enthalpy at 298.15 K (kcal/mol): -1782.742401347
Atomization free energy at 298.15 K (kcal/mol): -1641.0138461161