Molecule SMILES: CC1N2CC2CC11CC1
Rotational constants A, B, C (GHz): 2.4749, 1.73128, 1.28493
Dipole moment mu (Debye): 1.3534
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1080.3894
Zero-point vibrational energy (Hartree): 0.195801
Internal energy at 0 K (Hartree): -367.187327
Internal energy at 298.15 K (Hartree): -367.179198
Enthalpy at 298.15 K (Hartree): -367.178254
Free energy at 298.15 K (Hartree): -367.219424
Heat capacity at 298.15 K (cal/mol K): 33.328
Atomization energy at 0 K (kcal/mol): -2086.932409169
Atomization energy at 298.15 K (kcal/mol): -2101.384568948
Atomization enthalpy at 298.15 K (kcal/mol): -2113.832464981
Atomization free energy at 298.15 K (kcal/mol): -1937.71014146