Molecule SMILES: OC1CC11CC2NC2C1
Rotational constants A, B, C (GHz): 3.03323, 1.37058, 1.22293
Dipole moment mu (Debye): 1.427
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1101.2243
Zero-point vibrational energy (Hartree): 0.172524
Internal energy at 0 K (Hartree): -403.114783
Internal energy at 298.15 K (Hartree): -403.106842
Enthalpy at 298.15 K (Hartree): -403.105898
Free energy at 298.15 K (Hartree): -403.146988
Heat capacity at 298.15 K (cal/mol K): 32.081
Atomization energy at 0 K (kcal/mol): -1905.0771634241
Atomization energy at 298.15 K (kcal/mol): -1917.8695618981
Atomization enthalpy at 298.15 K (kcal/mol): -1929.131465921
Atomization free energy at 298.15 K (kcal/mol): -1769.0376047871