Molecule SMILES: ON=C1C2CC(C2)C1O
Rotational constants A, B, C (GHz): 2.93204, 1.5193, 1.21945
Dipole moment mu (Debye): 0.9203
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1047.1143
Zero-point vibrational energy (Hartree): 0.149043
Internal energy at 0 K (Hartree): -439.029199
Internal energy at 298.15 K (Hartree): -439.021564
Enthalpy at 298.15 K (Hartree): -439.02062
Free energy at 298.15 K (Hartree): -439.060977
Heat capacity at 298.15 K (cal/mol K): 30.84
Atomization energy at 0 K (kcal/mol): -1715.0392003191
Atomization energy at 298.15 K (kcal/mol): -1726.24588355
Atomization enthalpy at 298.15 K (kcal/mol): -1736.321795563
Atomization free energy at 298.15 K (kcal/mol): -1591.846633439