Molecule SMILES: N=C1OC2C3C2C2C3C12
Rotational constants A, B, C (GHz): 3.46193, 1.88169, 1.47875
Dipole moment mu (Debye): 3.5968
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 879.8142
Zero-point vibrational energy (Hartree): 0.127245
Internal energy at 0 K (Hartree): -400.701129
Internal energy at 298.15 K (Hartree): -400.695099
Enthalpy at 298.15 K (Hartree): -400.694155
Free energy at 298.15 K (Hartree): -400.731343
Heat capacity at 298.15 K (cal/mol K): 25.625
Atomization energy at 0 K (kcal/mol): -1646.190795366
Atomization energy at 298.15 K (kcal/mol): -1656.628152563
Atomization enthalpy at 298.15 K (kcal/mol): -1665.518072566
Atomization free energy at 298.15 K (kcal/mol): -1535.643789854