Molecule SMILES: COC1C2C3C1C2N3C
Rotational constants A, B, C (GHz): 5.57036, 0.98245, 0.96943
Dipole moment mu (Debye): 1.0288
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1308.8917
Zero-point vibrational energy (Hartree): 0.170047
Internal energy at 0 K (Hartree): -403.032103
Internal energy at 298.15 K (Hartree): -403.023766
Enthalpy at 298.15 K (Hartree): -403.022822
Free energy at 298.15 K (Hartree): -403.065055
Heat capacity at 298.15 K (cal/mol K): 31.882
Atomization energy at 0 K (kcal/mol): -1853.1947193041
Atomization energy at 298.15 K (kcal/mol): -1865.7386242141
Atomization enthalpy at 298.15 K (kcal/mol): -1877.000528237
Atomization free energy at 298.15 K (kcal/mol): -1717.62390989