Molecule SMILES: CC(O)C1(CC1)C(N)=O
Rotational constants A, B, C (GHz): 2.30472, 1.42237, 1.06248
Dipole moment mu (Debye): 2.7253
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1191.5103
Zero-point vibrational energy (Hartree): 0.169534
Internal energy at 0 K (Hartree): -440.307786
Internal energy at 298.15 K (Hartree): -440.297887
Enthalpy at 298.15 K (Hartree): -440.296943
Free energy at 298.15 K (Hartree): -440.342381
Heat capacity at 298.15 K (cal/mol K): 37.484
Atomization energy at 0 K (kcal/mol): -1889.5124301881
Atomization energy at 298.15 K (kcal/mol): -1901.0755385311
Atomization enthalpy at 298.15 K (kcal/mol): -1912.337442554
Atomization free energy at 298.15 K (kcal/mol): -1754.716594389