Molecule SMILES: ON=C1C2CC1OCO2
Rotational constants A, B, C (GHz): 2.99119, 1.39172, 1.33464
Dipole moment mu (Debye): 1.2081
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1010.0208
Zero-point vibrational energy (Hartree): 0.125127
Internal energy at 0 K (Hartree): -474.939058
Internal energy at 298.15 K (Hartree): -474.931776
Enthalpy at 298.15 K (Hartree): -474.930832
Free energy at 298.15 K (Hartree): -474.970773
Heat capacity at 298.15 K (cal/mol K): 28.486
Atomization energy at 0 K (kcal/mol): -1522.141678701
Atomization energy at 298.15 K (kcal/mol): -1531.792139612
Atomization enthalpy at 298.15 K (kcal/mol): -1540.682059615
Atomization free energy at 298.15 K (kcal/mol): -1412.0245168541