Molecule SMILES: C1CC=C(C1)C2(CC2)O
Rotational constants A, B, C (GHz): 3.31985, 1.15858, 0.9444
Dipole moment mu (Debye): 1.3662
Isotropic polarizability alpha (Bohr^3): 86.1
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1301.5261
Zero-point vibrational energy (Hartree): 0.183094
Internal energy at 0 K (Hartree): -387.092511
Internal energy at 298.15 K (Hartree): -387.083838
Enthalpy at 298.15 K (Hartree): -387.082894
Free energy at 298.15 K (Hartree): -387.125783
Heat capacity at 298.15 K (cal/mol K): 34.061
Atomization energy at 0 K (kcal/mol): -2039.7054543201
Atomization energy at 298.15 K (kcal/mol): -2052.927696459
Atomization enthalpy at 298.15 K (kcal/mol): -2064.782596487
Atomization free energy at 298.15 K (kcal/mol): -1897.958073819