Molecule SMILES: CC1NC1COC(C)=O
Rotational constants A, B, C (GHz): 4.15021, 0.73238, 0.65815
Dipole moment mu (Debye): 2.8588
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1738.3515
Zero-point vibrational energy (Hartree): 0.168801
Internal energy at 0 K (Hartree): -440.299693
Internal energy at 298.15 K (Hartree): -440.289344
Enthalpy at 298.15 K (Hartree): -440.2884
Free energy at 298.15 K (Hartree): -440.337124
Heat capacity at 298.15 K (cal/mol K): 35.652
Atomization energy at 0 K (kcal/mol): -1884.433999851
Atomization energy at 298.15 K (kcal/mol): -1895.7147291441
Atomization enthalpy at 298.15 K (kcal/mol): -1906.976633167
Atomization free energy at 298.15 K (kcal/mol): -1751.417779576