Molecule SMILES: CC1(C)C2N1CC2(C)C
Rotational constants A, B, C (GHz): 2.83523, 1.26516, 1.12297
Dipole moment mu (Debye): 1.5353
Isotropic polarizability alpha (Bohr^3): 89.73
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1262.1589
Zero-point vibrational energy (Hartree): 0.215663
Internal energy at 0 K (Hartree): -368.380154
Internal energy at 298.15 K (Hartree): -368.370191
Enthalpy at 298.15 K (Hartree): -368.369247
Free energy at 298.15 K (Hartree): -368.413825
Heat capacity at 298.15 K (cal/mol K): 39.152
Atomization energy at 0 K (kcal/mol): -2207.590467198
Atomization energy at 298.15 K (kcal/mol): -2222.668880959
Atomization enthalpy at 298.15 K (kcal/mol): -2236.302769002
Atomization free energy at 298.15 K (kcal/mol): -2045.984936883