Molecule SMILES: CC1CC(C1)C(N)=O
Rotational constants A, B, C (GHz): 5.00563, 1.19143, 1.14028
Dipole moment mu (Debye): 3.2556
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1124.3533
Zero-point vibrational energy (Hartree): 0.165152
Internal energy at 0 K (Hartree): -365.095781
Internal energy at 298.15 K (Hartree): -365.086716
Enthalpy at 298.15 K (Hartree): -365.085772
Free energy at 298.15 K (Hartree): -365.131459
Heat capacity at 298.15 K (cal/mol K): 32.299
Atomization energy at 0 K (kcal/mol): -1797.0012883541
Atomization energy at 298.15 K (kcal/mol): -1808.1991864591
Atomization enthalpy at 298.15 K (kcal/mol): -1818.868721986
Atomization free energy at 298.15 K (kcal/mol): -1672.2681868791