Molecule SMILES: OC1CCC11CC2NC12
Rotational constants A, B, C (GHz): 2.81743, 1.5461, 1.26858
Dipole moment mu (Debye): 3.0183
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1060.7419
Zero-point vibrational energy (Hartree): 0.172299
Internal energy at 0 K (Hartree): -403.087199
Internal energy at 298.15 K (Hartree): -403.079363
Enthalpy at 298.15 K (Hartree): -403.078419
Free energy at 298.15 K (Hartree): -403.119325
Heat capacity at 298.15 K (cal/mol K): 31.721
Atomization energy at 0 K (kcal/mol): -1887.7679551681
Atomization energy at 298.15 K (kcal/mol): -1900.6262420871
Atomization enthalpy at 298.15 K (kcal/mol): -1911.88814611
Atomization free energy at 298.15 K (kcal/mol): -1751.6788233201