Molecule SMILES: CC12CN(CC1)C2C=O
Rotational constants A, B, C (GHz): 2.47124, 1.61104, 1.34906
Dipole moment mu (Debye): 3.4292
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1051.838
Zero-point vibrational energy (Hartree): 0.171726
Internal energy at 0 K (Hartree): -403.124288
Internal energy at 298.15 K (Hartree): -403.116151
Enthalpy at 298.15 K (Hartree): -403.115206
Free energy at 298.15 K (Hartree): -403.156796
Heat capacity at 298.15 K (cal/mol K): 31.788
Atomization energy at 0 K (kcal/mol): -1911.041636469
Atomization energy at 298.15 K (kcal/mol): -1923.7110431791
Atomization enthalpy at 298.15 K (kcal/mol): -1934.972319693
Atomization free energy at 298.15 K (kcal/mol): -1775.192213059