Molecule SMILES: CC1C2N1CCC21CC1
Rotational constants A, B, C (GHz): 2.87433, 1.33832, 1.07925
Dipole moment mu (Debye): 1.3804
Isotropic polarizability alpha (Bohr^3): 86.55
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1224.5303
Zero-point vibrational energy (Hartree): 0.19555
Internal energy at 0 K (Hartree): -367.19061
Internal energy at 298.15 K (Hartree): -367.182218
Enthalpy at 298.15 K (Hartree): -367.181273
Free energy at 298.15 K (Hartree): -367.223208
Heat capacity at 298.15 K (cal/mol K): 33.587
Atomization energy at 0 K (kcal/mol): -2088.992521216
Atomization energy at 298.15 K (kcal/mol): -2103.279646128
Atomization enthalpy at 298.15 K (kcal/mol): -2115.726914652
Atomization free energy at 298.15 K (kcal/mol): -1940.084635516