Molecule SMILES: CC1(O)CC1CC(N)=O
Rotational constants A, B, C (GHz): 3.58518, 0.8229, 0.75635
Dipole moment mu (Debye): 4.4879
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1536.7307
Zero-point vibrational energy (Hartree): 0.168338
Internal energy at 0 K (Hartree): -440.307624
Internal energy at 298.15 K (Hartree): -440.297192
Enthalpy at 298.15 K (Hartree): -440.296248
Free energy at 298.15 K (Hartree): -440.34384
Heat capacity at 298.15 K (cal/mol K): 38.071
Atomization energy at 0 K (kcal/mol): -1889.4107737301
Atomization energy at 298.15 K (kcal/mol): -1900.639419776
Atomization enthalpy at 298.15 K (kcal/mol): -1911.901323799
Atomization free energy at 298.15 K (kcal/mol): -1755.6321300201