Molecule SMILES: CC1C2CC1(C2)N1CC1
Rotational constants A, B, C (GHz): 2.67834, 1.46999, 1.17584
Dipole moment mu (Debye): 1.0259
Isotropic polarizability alpha (Bohr^3): 86.85
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1156.3712
Zero-point vibrational energy (Hartree): 0.195075
Internal energy at 0 K (Hartree): -367.133342
Internal energy at 298.15 K (Hartree): -367.12499
Enthalpy at 298.15 K (Hartree): -367.124046
Free energy at 298.15 K (Hartree): -367.166204
Heat capacity at 298.15 K (cal/mol K): 33.302
Atomization energy at 0 K (kcal/mol): -2053.0563358041
Atomization energy at 298.15 K (kcal/mol): -2067.3685610761
Atomization enthalpy at 298.15 K (kcal/mol): -2079.816457109
Atomization free energy at 298.15 K (kcal/mol): -1904.3141124801