Molecule SMILES: OC1CC2C1C2N1CC1
Rotational constants A, B, C (GHz): 3.84585, 1.03367, 0.97862
Dipole moment mu (Debye): 1.2736
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1288.0038
Zero-point vibrational energy (Hartree): 0.171019
Internal energy at 0 K (Hartree): -403.073847
Internal energy at 298.15 K (Hartree): -403.065475
Enthalpy at 298.15 K (Hartree): -403.064531
Free energy at 298.15 K (Hartree): -403.107081
Heat capacity at 298.15 K (cal/mol K): 32.415
Atomization energy at 0 K (kcal/mol): -1879.3894550001
Atomization energy at 298.15 K (kcal/mol): -1891.911397095
Atomization enthalpy at 298.15 K (kcal/mol): -1903.173301118
Atomization free energy at 298.15 K (kcal/mol): -1743.9956031241