Molecule SMILES: NC(=O)CC1C2COC12
Rotational constants A, B, C (GHz): 3.62934, 1.14573, 1.01205
Dipole moment mu (Debye): 3.9922
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1187.8445
Zero-point vibrational energy (Hartree): 0.14859
Internal energy at 0 K (Hartree): -439.071745
Internal energy at 298.15 K (Hartree): -439.06358
Enthalpy at 298.15 K (Hartree): -439.062636
Free energy at 298.15 K (Hartree): -439.104973
Heat capacity at 298.15 K (cal/mol K): 31.157
Atomization energy at 0 K (kcal/mol): -1741.7371982331
Atomization energy at 298.15 K (kcal/mol): -1752.6113016941
Atomization enthalpy at 298.15 K (kcal/mol): -1762.687213707
Atomization free energy at 298.15 K (kcal/mol): -1619.454519403