Molecule SMILES: NC1CCCOC1=O
Rotational constants A, B, C (GHz): 2.95187, 2.13338, 1.32032
Dipole moment mu (Debye): 3.6696
Isotropic polarizability alpha (Bohr^3): 64.07
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 917.1771
Zero-point vibrational energy (Hartree): 0.144486
Internal energy at 0 K (Hartree): -401.037707
Internal energy at 298.15 K (Hartree): -401.030171
Enthalpy at 298.15 K (Hartree): -401.029227
Free energy at 298.15 K (Hartree): -401.069651
Heat capacity at 298.15 K (cal/mol K): 28.227
Atomization energy at 0 K (kcal/mol): -1624.226097839
Atomization energy at 298.15 K (kcal/mol): -1634.605724208
Atomization enthalpy at 298.15 K (kcal/mol): -1644.089267725
Atomization free energy at 298.15 K (kcal/mol): -1510.264815858