Molecule SMILES: ON=C1C2CC1(O)CC2
Rotational constants A, B, C (GHz): 2.47911, 1.51366, 1.19562
Dipole moment mu (Debye): 1.0362
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1086.4301
Zero-point vibrational energy (Hartree): 0.148065
Internal energy at 0 K (Hartree): -439.027036
Internal energy at 298.15 K (Hartree): -439.018915
Enthalpy at 298.15 K (Hartree): -439.017971
Free energy at 298.15 K (Hartree): -439.059413
Heat capacity at 298.15 K (cal/mol K): 32.011
Atomization energy at 0 K (kcal/mol): -1713.6818983521
Atomization energy at 298.15 K (kcal/mol): -1724.583612209
Atomization enthalpy at 298.15 K (kcal/mol): -1734.659524222
Atomization free energy at 298.15 K (kcal/mol): -1590.865209363