Molecule SMILES: N=C1OCCCOC1=O
Rotational constants A, B, C (GHz): 2.47224, 1.71958, 1.22476
Dipole moment mu (Debye): 4.4742
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1018.6049
Zero-point vibrational energy (Hartree): 0.126026
Internal energy at 0 K (Hartree): -475.051482
Internal energy at 298.15 K (Hartree): -475.043825
Enthalpy at 298.15 K (Hartree): -475.042881
Free energy at 298.15 K (Hartree): -475.084049
Heat capacity at 298.15 K (cal/mol K): 28.688
Atomization energy at 0 K (kcal/mol): -1592.6887505171
Atomization energy at 298.15 K (kcal/mol): -1602.103895553
Atomization enthalpy at 298.15 K (kcal/mol): -1610.993815556
Atomization free energy at 298.15 K (kcal/mol): -1483.106226338