Molecule SMILES: NC(=O)CC1CC2OC12
Rotational constants A, B, C (GHz): 4.07673, 0.94691, 0.86798
Dipole moment mu (Debye): 1.871
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1338.7366
Zero-point vibrational energy (Hartree): 0.14661
Internal energy at 0 K (Hartree): -439.079843
Internal energy at 298.15 K (Hartree): -439.07077
Enthalpy at 298.15 K (Hartree): -439.069826
Free energy at 298.15 K (Hartree): -439.115743
Heat capacity at 298.15 K (cal/mol K): 32.478
Atomization energy at 0 K (kcal/mol): -1746.818766115
Atomization energy at 298.15 K (kcal/mol): -1757.123091404
Atomization enthalpy at 298.15 K (kcal/mol): -1767.199003417
Atomization free energy at 298.15 K (kcal/mol): -1626.2127913331