Molecule SMILES: CC1C2N1CCC2(C)C
Rotational constants A, B, C (GHz): 2.39292, 1.50291, 1.30096
Dipole moment mu (Debye): 1.5031
Isotropic polarizability alpha (Bohr^3): 87.94
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1157.8515
Zero-point vibrational energy (Hartree): 0.217834
Internal energy at 0 K (Hartree): -368.404482
Internal energy at 298.15 K (Hartree): -368.395093
Enthalpy at 298.15 K (Hartree): -368.394149
Free energy at 298.15 K (Hartree): -368.437719
Heat capacity at 298.15 K (cal/mol K): 37.209
Atomization energy at 0 K (kcal/mol): -2222.85650615
Atomization energy at 298.15 K (kcal/mol): -2238.295110077
Atomization enthalpy at 298.15 K (kcal/mol): -2251.92899812
Atomization free energy at 298.15 K (kcal/mol): -2060.978636929