Molecule SMILES: CC1CCC11CN2CC12
Rotational constants A, B, C (GHz): 2.79845, 1.42487, 1.17493
Dipole moment mu (Debye): 1.7565
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1155.1037
Zero-point vibrational energy (Hartree): 0.195112
Internal energy at 0 K (Hartree): -367.156888
Internal energy at 298.15 K (Hartree): -367.148549
Enthalpy at 298.15 K (Hartree): -367.147605
Free energy at 298.15 K (Hartree): -367.189613
Heat capacity at 298.15 K (cal/mol K): 33.245
Atomization energy at 0 K (kcal/mol): -2067.831662718
Atomization energy at 298.15 K (kcal/mol): -2082.1520456071
Atomization enthalpy at 298.15 K (kcal/mol): -2094.59994164
Atomization free energy at 298.15 K (kcal/mol): -1919.0034706611