Molecule SMILES: CCC1(CN1)C#CC=O
Rotational constants A, B, C (GHz): 2.70087, 0.85281, 0.70357
Dipole moment mu (Debye): 4.1751
Isotropic polarizability alpha (Bohr^3): 86.19
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1608.1819
Zero-point vibrational energy (Hartree): 0.14546
Internal energy at 0 K (Hartree): -401.901436
Internal energy at 298.15 K (Hartree): -401.891566
Enthalpy at 298.15 K (Hartree): -401.890621
Free energy at 298.15 K (Hartree): -401.937494
Heat capacity at 298.15 K (cal/mol K): 34.286
Atomization energy at 0 K (kcal/mol): -1771.542620715
Atomization energy at 298.15 K (kcal/mol): -1781.3474488401
Atomization enthalpy at 298.15 K (kcal/mol): -1791.422733344
Atomization free energy at 298.15 K (kcal/mol): -1651.2918160271