Molecule SMILES: CC1COC(O1)C(N)=O
Rotational constants A, B, C (GHz): 3.2008, 1.15266, 1.00779
Dipole moment mu (Debye): 4.4428
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1229.1309
Zero-point vibrational energy (Hartree): 0.147425
Internal energy at 0 K (Hartree): -476.25784
Internal energy at 298.15 K (Hartree): -476.248828
Enthalpy at 298.15 K (Hartree): -476.247884
Free energy at 298.15 K (Hartree): -476.292592
Heat capacity at 298.15 K (cal/mol K): 32.775
Atomization energy at 0 K (kcal/mol): -1721.8376328251
Atomization energy at 298.15 K (kcal/mol): -1732.1796086541
Atomization enthalpy at 298.15 K (kcal/mol): -1742.2555206671
Atomization free energy at 298.15 K (kcal/mol): -1600.2552540391