Molecule SMILES: NC(=O)C1OCC1=O
Rotational constants A, B, C (GHz): 3.27053, 1.94282, 1.3192
Dipole moment mu (Debye): 2.5941
Isotropic polarizability alpha (Bohr^3): 55.73
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 871.0273
Zero-point vibrational energy (Hartree): 0.094136
Internal energy at 0 K (Hartree): -435.75509
Internal energy at 298.15 K (Hartree): -435.747549
Enthalpy at 298.15 K (Hartree): -435.746605
Free energy at 298.15 K (Hartree): -435.787629
Heat capacity at 298.15 K (cal/mol K): 26.732
Atomization energy at 0 K (kcal/mol): -1310.890773851
Atomization energy at 298.15 K (kcal/mol): -1317.71242419
Atomization enthalpy at 298.15 K (kcal/mol): -1324.823983687
Atomization free energy at 298.15 K (kcal/mol): -1223.788759597