Molecule SMILES: O=C1OCCCC2NC12
Rotational constants A, B, C (GHz): 2.45993, 1.72869, 1.14277
Dipole moment mu (Debye): 4.6509
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1069.5432
Zero-point vibrational energy (Hartree): 0.150184
Internal energy at 0 K (Hartree): -439.093259
Internal energy at 298.15 K (Hartree): -439.085555
Enthalpy at 298.15 K (Hartree): -439.084611
Free energy at 298.15 K (Hartree): -439.126013
Heat capacity at 298.15 K (cal/mol K): 29.439
Atomization energy at 0 K (kcal/mol): -1755.2374268591
Atomization energy at 298.15 K (kcal/mol): -1766.400811969
Atomization enthalpy at 298.15 K (kcal/mol): -1776.476723982
Atomization free energy at 298.15 K (kcal/mol): -1632.657308763