Molecule SMILES: NC(=O)C1COC1=O
Rotational constants A, B, C (GHz): 3.44699, 1.88855, 1.30484
Dipole moment mu (Debye): 1.504
Isotropic polarizability alpha (Bohr^3): 54.21
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 869.4807
Zero-point vibrational energy (Hartree): 0.096038
Internal energy at 0 K (Hartree): -435.794595
Internal energy at 298.15 K (Hartree): -435.78735
Enthalpy at 298.15 K (Hartree): -435.786406
Free energy at 298.15 K (Hartree): -435.826747
Heat capacity at 298.15 K (cal/mol K): 25.865
Atomization energy at 0 K (kcal/mol): -1335.6805168961
Atomization energy at 298.15 K (kcal/mol): -1342.687909899
Atomization enthalpy at 298.15 K (kcal/mol): -1349.799469396
Atomization free energy at 298.15 K (kcal/mol): -1248.335656659