Molecule SMILES: C1OC2CC=CC3NC123
Rotational constants A, B, C (GHz): 2.64303, 1.93247, 1.28088
Dipole moment mu (Debye): 1.832
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 985.3988
Zero-point vibrational energy (Hartree): 0.150278
Internal energy at 0 K (Hartree): -401.910677
Internal energy at 298.15 K (Hartree): -401.903638
Enthalpy at 298.15 K (Hartree): -401.902693
Free energy at 298.15 K (Hartree): -401.942106
Heat capacity at 298.15 K (cal/mol K): 28.297
Atomization energy at 0 K (kcal/mol): -1777.3414313841
Atomization energy at 298.15 K (kcal/mol): -1788.9227374881
Atomization enthalpy at 298.15 K (kcal/mol): -1798.998021992
Atomization free energy at 298.15 K (kcal/mol): -1654.1858875351