Molecule SMILES: CC1CC1(O)CC(N)=O
Rotational constants A, B, C (GHz): 3.80731, 0.93293, 0.85289
Dipole moment mu (Debye): 4.5704
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1418.0754
Zero-point vibrational energy (Hartree): 0.169239
Internal energy at 0 K (Hartree): -440.315273
Internal energy at 298.15 K (Hartree): -440.305268
Enthalpy at 298.15 K (Hartree): -440.304323
Free energy at 298.15 K (Hartree): -440.350435
Heat capacity at 298.15 K (cal/mol K): 37.131
Atomization energy at 0 K (kcal/mol): -1894.2105900711
Atomization energy at 298.15 K (kcal/mol): -1905.7071824601
Atomization enthalpy at 298.15 K (kcal/mol): -1916.9684589741
Atomization free energy at 298.15 K (kcal/mol): -1759.7705518751