Molecule SMILES: COC1C2CC2C2NC12
Rotational constants A, B, C (GHz): 2.88633, 1.54514, 1.22604
Dipole moment mu (Debye): 2.459
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1083.1264
Zero-point vibrational energy (Hartree): 0.172534
Internal energy at 0 K (Hartree): -403.097607
Internal energy at 298.15 K (Hartree): -403.089703
Enthalpy at 298.15 K (Hartree): -403.088759
Free energy at 298.15 K (Hartree): -403.130097
Heat capacity at 298.15 K (cal/mol K): 31.133
Atomization energy at 0 K (kcal/mol): -1894.29906884
Atomization energy at 298.15 K (kcal/mol): -1907.1146851471
Atomization enthalpy at 298.15 K (kcal/mol): -1918.37658917
Atomization free energy at 298.15 K (kcal/mol): -1758.4383502681