Molecule SMILES: CC1(CC1)CNC=O
Rotational constants A, B, C (GHz): 4.49677, 1.11515, 1.05081
Dipole moment mu (Debye): 3.6597
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1180.8223
Zero-point vibrational energy (Hartree): 0.164897
Internal energy at 0 K (Hartree): -365.082004
Internal energy at 298.15 K (Hartree): -365.073098
Enthalpy at 298.15 K (Hartree): -365.072154
Free energy at 298.15 K (Hartree): -365.116439
Heat capacity at 298.15 K (cal/mol K): 32.191
Atomization energy at 0 K (kcal/mol): -1788.356096861
Atomization energy at 298.15 K (kcal/mol): -1799.6537688971
Atomization enthalpy at 298.15 K (kcal/mol): -1810.323304424
Atomization free energy at 298.15 K (kcal/mol): -1662.843001699