Molecule SMILES: C1OC1C1=CNC=C1
Rotational constants A, B, C (GHz): 6.09735, 1.3934, 1.22188
Dipole moment mu (Debye): 2.396
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 962.9126
Zero-point vibrational energy (Hartree): 0.120759
Internal energy at 0 K (Hartree): -362.671851
Internal energy at 298.15 K (Hartree): -362.66508
Enthalpy at 298.15 K (Hartree): -362.664136
Free energy at 298.15 K (Hartree): -362.703224
Heat capacity at 298.15 K (cal/mol K): 25.54
Atomization energy at 0 K (kcal/mol): -1531.6666378121
Atomization energy at 298.15 K (kcal/mol): -1540.749830587
Atomization enthalpy at 298.15 K (kcal/mol): -1549.047382094
Atomization free energy at 298.15 K (kcal/mol): -1430.974033636