Molecule SMILES: CC1N2CC1(C2)C1CC1
Rotational constants A, B, C (GHz): 2.76039, 1.35401, 1.10908
Dipole moment mu (Debye): 1.9494
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1203.7664
Zero-point vibrational energy (Hartree): 0.195235
Internal energy at 0 K (Hartree): -367.122101
Internal energy at 298.15 K (Hartree): -367.113614
Enthalpy at 298.15 K (Hartree): -367.112669
Free energy at 298.15 K (Hartree): -367.155375
Heat capacity at 298.15 K (cal/mol K): 33.448
Atomization energy at 0 K (kcal/mol): -2046.002507135
Atomization energy at 298.15 K (kcal/mol): -2060.230018692
Atomization enthalpy at 298.15 K (kcal/mol): -2072.677287216
Atomization free energy at 298.15 K (kcal/mol): -1897.518817519