Molecule SMILES: CC(OC=O)C1NC1C
Rotational constants A, B, C (GHz): 2.30019, 1.09184, 0.81368
Dipole moment mu (Debye): 3.6607
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1436.2129
Zero-point vibrational energy (Hartree): 0.168647
Internal energy at 0 K (Hartree): -440.287856
Internal energy at 298.15 K (Hartree): -440.277689
Enthalpy at 298.15 K (Hartree): -440.276744
Free energy at 298.15 K (Hartree): -440.324535
Heat capacity at 298.15 K (cal/mol K): 35.694
Atomization energy at 0 K (kcal/mol): -1877.006175818
Atomization energy at 298.15 K (kcal/mol): -1888.401111749
Atomization enthalpy at 298.15 K (kcal/mol): -1899.662388263
Atomization free energy at 298.15 K (kcal/mol): -1743.518068775