Molecule SMILES: CC1CN1CCN1CC1
Rotational constants A, B, C (GHz): 4.60213, 0.67651, 0.6305
Dipole moment mu (Debye): 0.3478
Isotropic polarizability alpha (Bohr^3): 88.04
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0947
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1852.3567
Zero-point vibrational energy (Hartree): 0.204964
Internal energy at 0 K (Hartree): -384.404481
Internal energy at 298.15 K (Hartree): -384.394551
Enthalpy at 298.15 K (Hartree): -384.393607
Free energy at 298.15 K (Hartree): -384.440532
Heat capacity at 298.15 K (cal/mol K): 36.283
Atomization energy at 0 K (kcal/mol): -2074.251707297
Atomization energy at 298.15 K (kcal/mol): -2088.461648602
Atomization enthalpy at 298.15 K (kcal/mol): -2101.50254064
Atomization free energy at 298.15 K (kcal/mol): -1920.5170223691