Molecule SMILES: N=C1COC(=O)CCO1
Rotational constants A, B, C (GHz): 3.17607, 1.3414, 1.02241
Dipole moment mu (Debye): 3.5072
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1119.4696
Zero-point vibrational energy (Hartree): 0.125589
Internal energy at 0 K (Hartree): -475.053446
Internal energy at 298.15 K (Hartree): -475.045616
Enthalpy at 298.15 K (Hartree): -475.044671
Free energy at 298.15 K (Hartree): -475.086421
Heat capacity at 298.15 K (cal/mol K): 28.887
Atomization energy at 0 K (kcal/mol): -1593.9211781931
Atomization energy at 298.15 K (kcal/mol): -1603.227764172
Atomization enthalpy at 298.15 K (kcal/mol): -1612.117056666
Atomization free energy at 298.15 K (kcal/mol): -1484.594677686