Molecule SMILES: CC1=NC=C(OC=N)O1
Rotational constants A, B, C (GHz): 4.58338, 0.95944, 0.81613
Dipole moment mu (Debye): 3.0356
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1357.9417
Zero-point vibrational energy (Hartree): 0.112038
Internal energy at 0 K (Hartree): -453.973807
Internal energy at 298.15 K (Hartree): -453.965359
Enthalpy at 298.15 K (Hartree): -453.964415
Free energy at 298.15 K (Hartree): -454.008321
Heat capacity at 298.15 K (cal/mol K): 29.251
Atomization energy at 0 K (kcal/mol): -1532.0186703611
Atomization energy at 298.15 K (kcal/mol): -1540.048903034
Atomization enthalpy at 298.15 K (kcal/mol): -1548.345827032
Atomization free energy at 298.15 K (kcal/mol): -1430.291303844