Molecule SMILES: CC1C(O)C(O)C1=NO
Rotational constants A, B, C (GHz): 2.20464, 1.55095, 1.06963
Dipole moment mu (Debye): 1.7422
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1148.641
Zero-point vibrational energy (Hartree): 0.145678
Internal energy at 0 K (Hartree): -476.163256
Internal energy at 298.15 K (Hartree): -476.153933
Enthalpy at 298.15 K (Hartree): -476.152989
Free energy at 298.15 K (Hartree): -476.197091
Heat capacity at 298.15 K (cal/mol K): 35.015
Atomization energy at 0 K (kcal/mol): -1662.4853215691
Atomization energy at 298.15 K (kcal/mol): -1672.632142099
Atomization enthalpy at 298.15 K (kcal/mol): -1682.708054112
Atomization free energy at 298.15 K (kcal/mol): -1540.3275170301