Molecule SMILES: CC1C(NC=O)C1(C)C
Rotational constants A, B, C (GHz): 2.12807, 1.33119, 1.04758
Dipole moment mu (Debye): 3.5097
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1279.4341
Zero-point vibrational energy (Hartree): 0.192031
Internal energy at 0 K (Hartree): -404.372243
Internal energy at 298.15 K (Hartree): -404.361589
Enthalpy at 298.15 K (Hartree): -404.360645
Free energy at 298.15 K (Hartree): -404.407823
Heat capacity at 298.15 K (cal/mol K): 38.638
Atomization energy at 0 K (kcal/mol): -2066.2930106501
Atomization energy at 298.15 K (kcal/mol): -2079.160082695
Atomization enthalpy at 298.15 K (kcal/mol): -2091.607978728
Atomization free energy at 298.15 K (kcal/mol): -1919.000333116