Molecule SMILES: ON=C1CC2CC1CO2
Rotational constants A, B, C (GHz): 3.4521, 1.28394, 1.20384
Dipole moment mu (Debye): 1.2129
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1080.2634
Zero-point vibrational energy (Hartree): 0.149686
Internal energy at 0 K (Hartree): -439.056035
Internal energy at 298.15 K (Hartree): -439.048727
Enthalpy at 298.15 K (Hartree): -439.047783
Free energy at 298.15 K (Hartree): -439.087725
Heat capacity at 298.15 K (cal/mol K): 29.397
Atomization energy at 0 K (kcal/mol): -1731.8790318431
Atomization energy at 298.15 K (kcal/mol): -1743.290910517
Atomization enthalpy at 298.15 K (kcal/mol): -1753.36682253
Atomization free energy at 298.15 K (kcal/mol): -1608.631244171