Molecule SMILES: CC12CC1(CC2)N1CC1
Rotational constants A, B, C (GHz): 2.80374, 1.37689, 1.11752
Dipole moment mu (Debye): 0.8881
Isotropic polarizability alpha (Bohr^3): 87.48
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1198.0972
Zero-point vibrational energy (Hartree): 0.19393
Internal energy at 0 K (Hartree): -367.154392
Internal energy at 298.15 K (Hartree): -367.145521
Enthalpy at 298.15 K (Hartree): -367.144577
Free energy at 298.15 K (Hartree): -367.188062
Heat capacity at 298.15 K (cal/mol K): 34.583
Atomization energy at 0 K (kcal/mol): -2066.265400254
Atomization energy at 298.15 K (kcal/mol): -2080.2519483551
Atomization enthalpy at 298.15 K (kcal/mol): -2092.699844388
Atomization free energy at 298.15 K (kcal/mol): -1918.0302042021