Molecule SMILES: CC(C1OC1C)C(N)=O
Rotational constants A, B, C (GHz): 2.74025, 1.12498, 0.90781
Dipole moment mu (Debye): 3.3645
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1336.1153
Zero-point vibrational energy (Hartree): 0.169107
Internal energy at 0 K (Hartree): -440.311232
Internal energy at 298.15 K (Hartree): -440.301135
Enthalpy at 298.15 K (Hartree): -440.300191
Free energy at 298.15 K (Hartree): -440.346778
Heat capacity at 298.15 K (cal/mol K): 36.744
Atomization energy at 0 K (kcal/mol): -1891.6748262021
Atomization energy at 298.15 K (kcal/mol): -1903.113687763
Atomization enthalpy at 298.15 K (kcal/mol): -1914.375591786
Atomization free energy at 298.15 K (kcal/mol): -1757.475751462