Molecule SMILES: ON=C1C2CC2CC1O
Rotational constants A, B, C (GHz): 2.77913, 1.46485, 1.16651
Dipole moment mu (Debye): 0.8372
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1085.7124
Zero-point vibrational energy (Hartree): 0.148381
Internal energy at 0 K (Hartree): -439.041773
Internal energy at 298.15 K (Hartree): -439.033636
Enthalpy at 298.15 K (Hartree): -439.032691
Free energy at 298.15 K (Hartree): -439.074386
Heat capacity at 298.15 K (cal/mol K): 31.906
Atomization energy at 0 K (kcal/mol): -1722.929498485
Atomization energy at 298.15 K (kcal/mol): -1733.821172198
Atomization enthalpy at 298.15 K (kcal/mol): -1743.896456702
Atomization free energy at 298.15 K (kcal/mol): -1600.2609016201