Molecule SMILES: CC1CCC1C(N)=O
Rotational constants A, B, C (GHz): 3.21839, 1.58614, 1.41397
Dipole moment mu (Debye): 3.4196
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 983.3138
Zero-point vibrational energy (Hartree): 0.165339
Internal energy at 0 K (Hartree): -365.094499
Internal energy at 298.15 K (Hartree): -365.085535
Enthalpy at 298.15 K (Hartree): -365.084591
Free energy at 298.15 K (Hartree): -365.128666
Heat capacity at 298.15 K (cal/mol K): 32.272
Atomization energy at 0 K (kcal/mol): -1796.1968218161
Atomization energy at 298.15 K (kcal/mol): -1807.4580983301
Atomization enthalpy at 298.15 K (kcal/mol): -1818.127633857
Atomization free energy at 298.15 K (kcal/mol): -1670.5155542421