Molecule SMILES: C1C2N=C3OC4C2C1C34
Rotational constants A, B, C (GHz): 3.47781, 2.18578, 1.79924
Dipole moment mu (Debye): 3.7367
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.1556
Electronic spatial extent r2 (Bohr^2): 782.8235
Zero-point vibrational energy (Hartree): 0.125695
Internal energy at 0 K (Hartree): -400.607597
Internal energy at 298.15 K (Hartree): -400.601866
Enthalpy at 298.15 K (Hartree): -400.600922
Free energy at 298.15 K (Hartree): -400.637193
Heat capacity at 298.15 K (cal/mol K): 25.106
Atomization energy at 0 K (kcal/mol): -1587.498623578
Atomization energy at 298.15 K (kcal/mol): -1598.123605966
Atomization enthalpy at 298.15 K (kcal/mol): -1607.013525969
Atomization free energy at 298.15 K (kcal/mol): -1476.563817504