Molecule SMILES: O1C2C3C4N=C1C2C34
Rotational constants A, B, C (GHz): 4.18251, 3.17432, 2.56265
Dipole moment mu (Debye): 3.7553
Isotropic polarizability alpha (Bohr^3): 59.71
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.1547
Electronic spatial extent r2 (Bohr^2): 578.4119
Zero-point vibrational energy (Hartree): 0.096226
Internal energy at 0 K (Hartree): -361.323465
Internal energy at 298.15 K (Hartree): -361.318583
Enthalpy at 298.15 K (Hartree): -361.317639
Free energy at 298.15 K (Hartree): -361.351977
Heat capacity at 298.15 K (cal/mol K): 21.089
Atomization energy at 0 K (kcal/mol): -1313.393907252
Atomization energy at 298.15 K (kcal/mol): -1321.88535904
Atomization enthalpy at 298.15 K (kcal/mol): -1328.996918537
Atomization free energy at 298.15 K (kcal/mol): -1224.276961599