Molecule SMILES: CC1(CN1)C#CC=O
Rotational constants A, B, C (GHz): 5.4125, 0.9158, 0.83613
Dipole moment mu (Debye): 4.228
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0606
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1335.8548
Zero-point vibrational energy (Hartree): 0.117025
Internal energy at 0 K (Hartree): -362.61266
Internal energy at 298.15 K (Hartree): -362.604125
Enthalpy at 298.15 K (Hartree): -362.603181
Free energy at 298.15 K (Hartree): -362.646661
Heat capacity at 298.15 K (cal/mol K): 29.399
Atomization energy at 0 K (kcal/mol): -1494.523752593
Atomization energy at 298.15 K (kcal/mol): -1502.5000194921
Atomization enthalpy at 298.15 K (kcal/mol): -1510.797570999
Atomization free energy at 298.15 K (kcal/mol): -1395.480242069