Molecule SMILES: N=C1OCOCCC1=O
Rotational constants A, B, C (GHz): 2.33966, 1.83284, 1.20154
Dipole moment mu (Debye): 4.6288
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1019.033
Zero-point vibrational energy (Hartree): 0.12505
Internal energy at 0 K (Hartree): -475.029483
Internal energy at 298.15 K (Hartree): -475.021532
Enthalpy at 298.15 K (Hartree): -475.020588
Free energy at 298.15 K (Hartree): -475.062709
Heat capacity at 298.15 K (cal/mol K): 29.023
Atomization energy at 0 K (kcal/mol): -1578.8841800261
Atomization energy at 298.15 K (kcal/mol): -1588.114837416
Atomization enthalpy at 298.15 K (kcal/mol): -1597.004757419
Atomization free energy at 298.15 K (kcal/mol): -1469.715184278