Molecule SMILES: COCc1c(nco1)O
Rotational constants A, B, C (GHz): 3.27628, 1.05436, 0.84136
Dipole moment mu (Debye): 0.967
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1346.4856
Zero-point vibrational energy (Hartree): 0.123904
Internal energy at 0 K (Hartree): -475.03768
Internal energy at 298.15 K (Hartree): -475.029025
Enthalpy at 298.15 K (Hartree): -475.028081
Free energy at 298.15 K (Hartree): -475.071986
Heat capacity at 298.15 K (cal/mol K): 30.419
Atomization energy at 0 K (kcal/mol): -1584.0278712991
Atomization energy at 298.15 K (kcal/mol): -1592.816762353
Atomization enthalpy at 298.15 K (kcal/mol): -1601.706682356
Atomization free energy at 298.15 K (kcal/mol): -1475.536585271