Molecule SMILES: C1NC11CCCN2CC12
Rotational constants A, B, C (GHz): 2.71963, 1.60011, 1.22138
Dipole moment mu (Debye): 1.3324
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1089.0067
Zero-point vibrational energy (Hartree): 0.185673
Internal energy at 0 K (Hartree): -383.225541
Internal energy at 298.15 K (Hartree): -383.217837
Enthalpy at 298.15 K (Hartree): -383.216893
Free energy at 298.15 K (Hartree): -383.25753
Heat capacity at 298.15 K (cal/mol K): 31.391
Atomization energy at 0 K (kcal/mol): -1962.3078667511
Atomization energy at 298.15 K (kcal/mol): -1976.137537602
Atomization enthalpy at 298.15 K (kcal/mol): -1987.99243763
Atomization free energy at 298.15 K (kcal/mol): -1819.395202037