Molecule SMILES: CC1CC=CC1N1CC1
Rotational constants A, B, C (GHz): 3.00459, 1.27856, 1.01467
Dipole moment mu (Debye): 1.0888
Isotropic polarizability alpha (Bohr^3): 88
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1252.8692
Zero-point vibrational energy (Hartree): 0.195028
Internal energy at 0 K (Hartree): -367.191722
Internal energy at 298.15 K (Hartree): -367.183036
Enthalpy at 298.15 K (Hartree): -367.182092
Free energy at 298.15 K (Hartree): -367.225155
Heat capacity at 298.15 K (cal/mol K): 33.767
Atomization energy at 0 K (kcal/mol): -2089.6903112241
Atomization energy at 298.15 K (kcal/mol): -2103.7929484901
Atomization enthalpy at 298.15 K (kcal/mol): -2116.240844523
Atomization free energy at 298.15 K (kcal/mol): -1941.3063955391