Molecule SMILES: ON=C1CC=CC(O)C1
Rotational constants A, B, C (GHz): 3.26615, 1.10183, 0.86617
Dipole moment mu (Debye): 1.6416
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1302.8992
Zero-point vibrational energy (Hartree): 0.147459
Internal energy at 0 K (Hartree): -439.056223
Internal energy at 298.15 K (Hartree): -439.047577
Enthalpy at 298.15 K (Hartree): -439.046633
Free energy at 298.15 K (Hartree): -439.089597
Heat capacity at 298.15 K (cal/mol K): 32.978
Atomization energy at 0 K (kcal/mol): -1731.997003535
Atomization energy at 298.15 K (kcal/mol): -1742.5692751671
Atomization enthalpy at 298.15 K (kcal/mol): -1752.64518718
Atomization free energy at 298.15 K (kcal/mol): -1609.8059410191