Molecule SMILES: CC1CC2NC12C1CN1
Rotational constants A, B, C (GHz): 2.92099, 1.3048, 1.07748
Dipole moment mu (Debye): 1.8098
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1206.1713
Zero-point vibrational energy (Hartree): 0.183806
Internal energy at 0 K (Hartree): -383.198738
Internal energy at 298.15 K (Hartree): -383.190125
Enthalpy at 298.15 K (Hartree): -383.189181
Free energy at 298.15 K (Hartree): -383.23229
Heat capacity at 298.15 K (cal/mol K): 33.29
Atomization energy at 0 K (kcal/mol): -1945.488743024
Atomization energy at 298.15 K (kcal/mol): -1958.7480081941
Atomization enthalpy at 298.15 K (kcal/mol): -1970.602908222
Atomization free energy at 298.15 K (kcal/mol): -1803.556874877