Molecule SMILES: O=C1C2CNC1C=CC2
Rotational constants A, B, C (GHz): 2.12686, 1.93095, 1.78275
Dipole moment mu (Debye): 3.5562
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 922.4193
Zero-point vibrational energy (Hartree): 0.151202
Internal energy at 0 K (Hartree): -401.969536
Internal energy at 298.15 K (Hartree): -401.962422
Enthalpy at 298.15 K (Hartree): -401.961478
Free energy at 298.15 K (Hartree): -402.000983
Heat capacity at 298.15 K (cal/mol K): 28.431
Atomization energy at 0 K (kcal/mol): -1814.275983615
Atomization energy at 298.15 K (kcal/mol): -1825.8102265441
Atomization enthalpy at 298.15 K (kcal/mol): -1835.886138557
Atomization free energy at 298.15 K (kcal/mol): -1691.1317349281