Molecule SMILES: COC1C2C3C4C1C2N34
Rotational constants A, B, C (GHz): 4.22563, 1.35453, 1.33711
Dipole moment mu (Debye): 2.2906
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1016.8847
Zero-point vibrational energy (Hartree): 0.148943
Internal energy at 0 K (Hartree): -401.846591
Internal energy at 298.15 K (Hartree): -401.839547
Enthalpy at 298.15 K (Hartree): -401.838603
Free energy at 298.15 K (Hartree): -401.878332
Heat capacity at 298.15 K (cal/mol K): 27.631
Atomization energy at 0 K (kcal/mol): -1737.1268896101
Atomization energy at 298.15 K (kcal/mol): -1748.705058169
Atomization enthalpy at 298.15 K (kcal/mol): -1758.780970182
Atomization free energy at 298.15 K (kcal/mol): -1614.1671285691