Molecule SMILES: CC1N2CC2C2NC12C
Rotational constants A, B, C (GHz): 2.47638, 1.81817, 1.35506
Dipole moment mu (Debye): 2.3101
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1041.3158
Zero-point vibrational energy (Hartree): 0.183873
Internal energy at 0 K (Hartree): -383.230934
Internal energy at 298.15 K (Hartree): -383.222724
Enthalpy at 298.15 K (Hartree): -383.22178
Free energy at 298.15 K (Hartree): -383.263004
Heat capacity at 298.15 K (cal/mol K): 33.148
Atomization energy at 0 K (kcal/mol): -1965.692022788
Atomization energy at 298.15 K (kcal/mol): -1979.2041740851
Atomization enthalpy at 298.15 K (kcal/mol): -1991.059074113
Atomization free energy at 298.15 K (kcal/mol): -1822.8301863031