Molecule SMILES: N=C1OCCCC1=O
Rotational constants A, B, C (GHz): 3.00241, 2.28402, 1.35908
Dipole moment mu (Debye): 5.0918
Isotropic polarizability alpha (Bohr^3): 63.55
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 870.1483
Zero-point vibrational energy (Hartree): 0.119911
Internal energy at 0 K (Hartree): -399.82559
Internal energy at 298.15 K (Hartree): -399.818499
Enthalpy at 298.15 K (Hartree): -399.817555
Free energy at 298.15 K (Hartree): -399.857764
Heat capacity at 298.15 K (cal/mol K): 26.074
Atomization energy at 0 K (kcal/mol): -1491.4633912
Atomization energy at 298.15 K (kcal/mol): -1500.345153586
Atomization enthalpy at 298.15 K (kcal/mol): -1508.642705093
Atomization free energy at 298.15 K (kcal/mol): -1391.017398061