Molecule SMILES: CC12C3CC1C3NC2=O
Rotational constants A, B, C (GHz): 2.85481, 1.91272, 1.33848
Dipole moment mu (Debye): 3.4615
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 962.3141
Zero-point vibrational energy (Hartree): 0.149334
Internal energy at 0 K (Hartree): -401.942958
Internal energy at 298.15 K (Hartree): -401.935673
Enthalpy at 298.15 K (Hartree): -401.934729
Free energy at 298.15 K (Hartree): -401.974301
Heat capacity at 298.15 K (cal/mol K): 29.516
Atomization energy at 0 K (kcal/mol): -1797.598049413
Atomization energy at 298.15 K (kcal/mol): -1809.0249883031
Atomization enthalpy at 298.15 K (kcal/mol): -1819.100900316
Atomization free energy at 298.15 K (kcal/mol): -1674.3885397901