Molecule SMILES: OC12CC3(COC13)C=C2
Rotational constants A, B, C (GHz): 3.15967, 1.64071, 1.50159
Dipole moment mu (Debye): 2.573
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 930.0515
Zero-point vibrational energy (Hartree): 0.135146
Internal energy at 0 K (Hartree): -421.689502
Internal energy at 298.15 K (Hartree): -421.682304
Enthalpy at 298.15 K (Hartree): -421.68136
Free energy at 298.15 K (Hartree): -421.720555
Heat capacity at 298.15 K (cal/mol K): 29.759
Atomization energy at 0 K (kcal/mol): -1650.8230668041
Atomization energy at 298.15 K (kcal/mol): -1661.4160462331
Atomization enthalpy at 298.15 K (kcal/mol): -1670.898962241
Atomization free energy at 298.15 K (kcal/mol): -1534.1691437041