Molecule SMILES: C1C2NC2C11CCCC1
Rotational constants A, B, C (GHz): 3.37507, 1.28254, 1.2052
Dipole moment mu (Debye): 1.5368
Isotropic polarizability alpha (Bohr^3): 85.06
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1150.4186
Zero-point vibrational energy (Hartree): 0.196975
Internal energy at 0 K (Hartree): -367.183217
Internal energy at 298.15 K (Hartree): -367.175261
Enthalpy at 298.15 K (Hartree): -367.174317
Free energy at 298.15 K (Hartree): -367.216386
Heat capacity at 298.15 K (cal/mol K): 31.853
Atomization energy at 0 K (kcal/mol): -2084.353347179
Atomization energy at 298.15 K (kcal/mol): -2098.914066015
Atomization enthalpy at 298.15 K (kcal/mol): -2111.361962048
Atomization free energy at 298.15 K (kcal/mol): -1935.803769118