Molecule SMILES: CCC1CC(O1)C(N)=O
Rotational constants A, B, C (GHz): 4.19861, 0.87399, 0.77554
Dipole moment mu (Debye): 3.0
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1502.9952
Zero-point vibrational energy (Hartree): 0.170319
Internal energy at 0 K (Hartree): -440.313931
Internal energy at 298.15 K (Hartree): -440.304229
Enthalpy at 298.15 K (Hartree): -440.303285
Free energy at 298.15 K (Hartree): -440.349492
Heat capacity at 298.15 K (cal/mol K): 35.137
Atomization energy at 0 K (kcal/mol): -1893.3684729931
Atomization energy at 298.15 K (kcal/mol): -1905.0552006091
Atomization enthalpy at 298.15 K (kcal/mol): -1916.3171046321
Atomization free energy at 298.15 K (kcal/mol): -1759.178810888