Molecule SMILES: OC12CCC11CCN1C2
Rotational constants A, B, C (GHz): 2.53987, 1.71152, 1.48497
Dipole moment mu (Debye): 1.8146
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1002.1212
Zero-point vibrational energy (Hartree): 0.171558
Internal energy at 0 K (Hartree): -403.087769
Internal energy at 298.15 K (Hartree): -403.079836
Enthalpy at 298.15 K (Hartree): -403.078892
Free energy at 298.15 K (Hartree): -403.120065
Heat capacity at 298.15 K (cal/mol K): 31.792
Atomization energy at 0 K (kcal/mol): -1888.125635298
Atomization energy at 298.15 K (kcal/mol): -1900.923053844
Atomization enthalpy at 298.15 K (kcal/mol): -1912.184957867
Atomization free energy at 298.15 K (kcal/mol): -1752.14317998