Molecule SMILES: CN1C2C3C4CCC13C24
Rotational constants A, B, C (GHz): 3.5668, 1.66377, 1.40456
Dipole moment mu (Debye): 1.2296
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 988.1127
Zero-point vibrational energy (Hartree): 0.172826
Internal energy at 0 K (Hartree): -365.903967
Internal energy at 298.15 K (Hartree): -365.897024
Enthalpy at 298.15 K (Hartree): -365.89608
Free energy at 298.15 K (Hartree): -365.934802
Heat capacity at 298.15 K (cal/mol K): 29.297
Atomization energy at 0 K (kcal/mol): -1909.464078843
Atomization energy at 298.15 K (kcal/mol): -1922.883358808
Atomization enthalpy at 298.15 K (kcal/mol): -1934.145262831
Atomization free energy at 298.15 K (kcal/mol): -1772.820856548