Molecule SMILES: C1CN1CCC#CC=O
Rotational constants A, B, C (GHz): 8.69145, 0.46849, 0.46083
Dipole moment mu (Debye): 4.2361
Isotropic polarizability alpha (Bohr^3): 85.91
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 2287.997
Zero-point vibrational energy (Hartree): 0.145536
Internal energy at 0 K (Hartree): -401.891905
Internal energy at 298.15 K (Hartree): -401.882115
Enthalpy at 298.15 K (Hartree): -401.881171
Free energy at 298.15 K (Hartree): -401.928984
Heat capacity at 298.15 K (cal/mol K): 33.158
Atomization energy at 0 K (kcal/mol): -1765.5618324361
Atomization energy at 298.15 K (kcal/mol): -1775.416861281
Atomization enthalpy at 298.15 K (kcal/mol): -1785.492773294
Atomization free energy at 298.15 K (kcal/mol): -1645.9517144371