Molecule SMILES: CC(CN1CC1)N1CC1
Rotational constants A, B, C (GHz): 4.27984, 0.81178, 0.76103
Dipole moment mu (Debye): 1.4026
Isotropic polarizability alpha (Bohr^3): 87
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1591.2911
Zero-point vibrational energy (Hartree): 0.205293
Internal energy at 0 K (Hartree): -384.399398
Internal energy at 298.15 K (Hartree): -384.389752
Enthalpy at 298.15 K (Hartree): -384.388807
Free energy at 298.15 K (Hartree): -384.434518
Heat capacity at 298.15 K (cal/mol K): 36.199
Atomization energy at 0 K (kcal/mol): -2071.0620790501
Atomization energy at 298.15 K (kcal/mol): -2085.450232911
Atomization enthalpy at 298.15 K (kcal/mol): -2098.49049744
Atomization free energy at 298.15 K (kcal/mol): -1916.7431832431