Molecule SMILES: CCC1(CN1C)C=O
Rotational constants A, B, C (GHz): 2.68548, 1.80028, 1.31323
Dipole moment mu (Debye): 3.0056
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1007.2308
Zero-point vibrational energy (Hartree): 0.163274
Internal energy at 0 K (Hartree): -365.046422
Internal energy at 298.15 K (Hartree): -365.037415
Enthalpy at 298.15 K (Hartree): -365.036471
Free energy at 298.15 K (Hartree): -365.079665
Heat capacity at 298.15 K (cal/mol K): 32.799
Atomization energy at 0 K (kcal/mol): -1766.028071623
Atomization energy at 298.15 K (kcal/mol): -1777.2623652501
Atomization enthalpy at 298.15 K (kcal/mol): -1787.931900777
Atomization free energy at 298.15 K (kcal/mol): -1639.766985733