Molecule SMILES: O=C1NCCCC2OC12
Rotational constants A, B, C (GHz): 2.43247, 1.7217, 1.27573
Dipole moment mu (Debye): 3.475
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1027.059
Zero-point vibrational energy (Hartree): 0.150416
Internal energy at 0 K (Hartree): -439.103412
Internal energy at 298.15 K (Hartree): -439.095685
Enthalpy at 298.15 K (Hartree): -439.094741
Free energy at 298.15 K (Hartree): -439.135644
Heat capacity at 298.15 K (cal/mol K): 29.895
Atomization energy at 0 K (kcal/mol): -1761.608525736
Atomization energy at 298.15 K (kcal/mol): -1772.757478139
Atomization enthalpy at 298.15 K (kcal/mol): -1782.833390152
Atomization free energy at 298.15 K (kcal/mol): -1638.700847942