Molecule SMILES: CC1CCC(O1)C(N)=O
Rotational constants A, B, C (GHz): 3.33525, 1.14799, 0.99257
Dipole moment mu (Debye): 2.9931
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1253.1488
Zero-point vibrational energy (Hartree): 0.171521
Internal energy at 0 K (Hartree): -440.339421
Internal energy at 298.15 K (Hartree): -440.330211
Enthalpy at 298.15 K (Hartree): -440.329267
Free energy at 298.15 K (Hartree): -440.374238
Heat capacity at 298.15 K (cal/mol K): 34.34
Atomization energy at 0 K (kcal/mol): -1909.3636774031
Atomization energy at 298.15 K (kcal/mol): -1921.3591394471
Atomization enthalpy at 298.15 K (kcal/mol): -1932.6210434701
Atomization free energy at 298.15 K (kcal/mol): -1774.707148602