Molecule SMILES: CC(=O)NC12CC1OC2
Rotational constants A, B, C (GHz): 4.18644, 0.97004, 0.92067
Dipole moment mu (Debye): 3.4479
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1317.9248
Zero-point vibrational energy (Hartree): 0.146067
Internal energy at 0 K (Hartree): -439.068036
Internal energy at 298.15 K (Hartree): -439.058949
Enthalpy at 298.15 K (Hartree): -439.058005
Free energy at 298.15 K (Hartree): -439.10402
Heat capacity at 298.15 K (cal/mol K): 32.514
Atomization energy at 0 K (kcal/mol): -1739.4097673521
Atomization energy at 298.15 K (kcal/mol): -1749.705307515
Atomization enthalpy at 298.15 K (kcal/mol): -1759.781219528
Atomization free energy at 298.15 K (kcal/mol): -1618.856503326