Molecule SMILES: N=C1COC(=O)CO1
Rotational constants A, B, C (GHz): 4.89137, 1.66935, 1.32894
Dipole moment mu (Debye): 2.6499
Isotropic polarizability alpha (Bohr^3): 56.09
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 860.6129
Zero-point vibrational energy (Hartree): 0.096639
Internal energy at 0 K (Hartree): -435.771117
Internal energy at 298.15 K (Hartree): -435.764451
Enthalpy at 298.15 K (Hartree): -435.763506
Free energy at 298.15 K (Hartree): -435.802335
Heat capacity at 298.15 K (cal/mol K): 24.235
Atomization energy at 0 K (kcal/mol): -1320.947860594
Atomization energy at 298.15 K (kcal/mol): -1328.318581308
Atomization enthalpy at 298.15 K (kcal/mol): -1335.429513296
Atomization free energy at 298.15 K (kcal/mol): -1233.016906951