Molecule SMILES: OCC1=CC2NC2C1O
Rotational constants A, B, C (GHz): 2.89078, 1.31122, 1.0216
Dipole moment mu (Debye): 2.7058
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1172.5915
Zero-point vibrational energy (Hartree): 0.148762
Internal energy at 0 K (Hartree): -439.053301
Internal energy at 298.15 K (Hartree): -439.045071
Enthalpy at 298.15 K (Hartree): -439.044127
Free energy at 298.15 K (Hartree): -439.086198
Heat capacity at 298.15 K (cal/mol K): 31.703
Atomization energy at 0 K (kcal/mol): -1730.163422237
Atomization energy at 298.15 K (kcal/mol): -1740.996737613
Atomization enthalpy at 298.15 K (kcal/mol): -1751.072649626
Atomization free energy at 298.15 K (kcal/mol): -1607.673037928