Molecule SMILES: N#CC1CCN1C1CC1
Rotational constants A, B, C (GHz): 2.50048, 1.35183, 1.00545
Dipole moment mu (Debye): 3.2966
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1222.2095
Zero-point vibrational energy (Hartree): 0.15996
Internal energy at 0 K (Hartree): -382.042786
Internal energy at 298.15 K (Hartree): -382.034204
Enthalpy at 298.15 K (Hartree): -382.033259
Free energy at 298.15 K (Hartree): -382.076609
Heat capacity at 298.15 K (cal/mol K): 31.812
Atomization energy at 0 K (kcal/mol): -1847.97007937
Atomization energy at 298.15 K (kcal/mol): -1859.471691831
Atomization enthalpy at 298.15 K (kcal/mol): -1870.13997234
Atomization free energy at 298.15 K (kcal/mol): -1719.579227934