Molecule SMILES: CC1NC1C1=COC=C1
Rotational constants A, B, C (GHz): 3.67254, 1.04349, 1.043
Dipole moment mu (Debye): 2.0028
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1236.7633
Zero-point vibrational energy (Hartree): 0.149025
Internal energy at 0 K (Hartree): -401.951195
Internal energy at 298.15 K (Hartree): -401.943167
Enthalpy at 298.15 K (Hartree): -401.942223
Free energy at 298.15 K (Hartree): -401.984322
Heat capacity at 298.15 K (cal/mol K): 30.423
Atomization energy at 0 K (kcal/mol): -1802.766841046
Atomization energy at 298.15 K (kcal/mol): -1813.7275407491
Atomization enthalpy at 298.15 K (kcal/mol): -1823.803452762
Atomization free energy at 298.15 K (kcal/mol): -1680.6768074791