Molecule SMILES: CC1C2C3CN2CCN13
Rotational constants A, B, C (GHz): 2.99788, 1.72441, 1.52037
Dipole moment mu (Debye): 0.1596
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.1901
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 982.8133
Zero-point vibrational energy (Hartree): 0.186134
Internal energy at 0 K (Hartree): -383.204064
Internal energy at 298.15 K (Hartree): -383.197007
Enthalpy at 298.15 K (Hartree): -383.196063
Free energy at 298.15 K (Hartree): -383.234949
Heat capacity at 298.15 K (cal/mol K): 29.957
Atomization energy at 0 K (kcal/mol): -1948.8308559581
Atomization energy at 298.15 K (kcal/mol): -1963.066525132
Atomization enthalpy at 298.15 K (kcal/mol): -1974.92142516
Atomization free energy at 298.15 K (kcal/mol): -1805.225421308