Molecule SMILES: CC12CC3CN(C13)C2=O
Rotational constants A, B, C (GHz): 2.50639, 2.02966, 1.46627
Dipole moment mu (Debye): 3.9283
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 945.6793
Zero-point vibrational energy (Hartree): 0.148782
Internal energy at 0 K (Hartree): -401.924313
Internal energy at 298.15 K (Hartree): -401.916926
Enthalpy at 298.15 K (Hartree): -401.915982
Free energy at 298.15 K (Hartree): -401.955861
Heat capacity at 298.15 K (cal/mol K): 29.17
Atomization energy at 0 K (kcal/mol): -1785.898144108
Atomization energy at 298.15 K (kcal/mol): -1797.26107708
Atomization enthalpy at 298.15 K (kcal/mol): -1807.336989093
Atomization free energy at 298.15 K (kcal/mol): -1662.8172738301