Molecule SMILES: CC1CN1C1CC2NC12
Rotational constants A, B, C (GHz): 3.28692, 1.19775, 1.13453
Dipole moment mu (Debye): 2.3205
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1195.8027
Zero-point vibrational energy (Hartree): 0.183144
Internal energy at 0 K (Hartree): -383.186182
Internal energy at 298.15 K (Hartree): -383.177676
Enthalpy at 298.15 K (Hartree): -383.176731
Free energy at 298.15 K (Hartree): -383.219661
Heat capacity at 298.15 K (cal/mol K): 33.048
Atomization energy at 0 K (kcal/mol): -1937.60974002
Atomization energy at 298.15 K (kcal/mol): -1950.9361486531
Atomization enthalpy at 298.15 K (kcal/mol): -1962.790421172
Atomization free energy at 298.15 K (kcal/mol): -1795.632063716