Molecule SMILES: OCC1=CON=CC1=N
Rotational constants A, B, C (GHz): 2.63669, 1.48593, 0.95596
Dipole moment mu (Debye): 1.5958
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1146.9997
Zero-point vibrational energy (Hartree): 0.112965
Internal energy at 0 K (Hartree): -453.91167
Internal energy at 298.15 K (Hartree): -453.903662
Enthalpy at 298.15 K (Hartree): -453.902718
Free energy at 298.15 K (Hartree): -453.944614
Heat capacity at 298.15 K (cal/mol K): 29.308
Atomization energy at 0 K (kcal/mol): -1493.0271436281
Atomization energy at 298.15 K (kcal/mol): -1501.3334802611
Atomization enthalpy at 298.15 K (kcal/mol): -1509.6304042591
Atomization free energy at 298.15 K (kcal/mol): -1390.3145879811