Molecule SMILES: OCC1=CC2NC1C2=O
Rotational constants A, B, C (GHz): 3.18424, 1.20465, 1.10984
Dipole moment mu (Debye): 3.7809
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1128.6349
Zero-point vibrational energy (Hartree): 0.124405
Internal energy at 0 K (Hartree): -437.844517
Internal energy at 298.15 K (Hartree): -437.836613
Enthalpy at 298.15 K (Hartree): -437.835669
Free energy at 298.15 K (Hartree): -437.877424
Heat capacity at 298.15 K (cal/mol K): 29.502
Atomization energy at 0 K (kcal/mol): -1599.492203095
Atomization energy at 298.15 K (kcal/mol): -1608.7529809171
Atomization enthalpy at 298.15 K (kcal/mol): -1617.64290092
Atomization free energy at 298.15 K (kcal/mol): -1490.3790556481