Molecule SMILES: ON=C1CC(C1)C1CO1
Rotational constants A, B, C (GHz): 5.10491, 0.81499, 0.7846
Dipole moment mu (Debye): 2.1284
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1458.5151
Zero-point vibrational energy (Hartree): 0.146254
Internal energy at 0 K (Hartree): -439.005718
Internal energy at 298.15 K (Hartree): -438.997034
Enthalpy at 298.15 K (Hartree): -438.996089
Free energy at 298.15 K (Hartree): -439.03977
Heat capacity at 298.15 K (cal/mol K): 32.134
Atomization energy at 0 K (kcal/mol): -1700.30466149
Atomization energy at 298.15 K (kcal/mol): -1710.85308778
Atomization enthalpy at 298.15 K (kcal/mol): -1720.928372284
Atomization free energy at 298.15 K (kcal/mol): -1578.539050076