Molecule SMILES: C1CN1CC#CCC=O
Rotational constants A, B, C (GHz): 4.77781, 0.59207, 0.57681
Dipole moment mu (Debye): 1.7544
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1911.3145
Zero-point vibrational energy (Hartree): 0.145075
Internal energy at 0 K (Hartree): -401.890115
Internal energy at 298.15 K (Hartree): -401.880316
Enthalpy at 298.15 K (Hartree): -401.879371
Free energy at 298.15 K (Hartree): -401.92795
Heat capacity at 298.15 K (cal/mol K): 33.472
Atomization energy at 0 K (kcal/mol): -1764.438591326
Atomization energy at 298.15 K (kcal/mol): -1774.28797259
Atomization enthalpy at 298.15 K (kcal/mol): -1784.363257094
Atomization free energy at 298.15 K (kcal/mol): -1645.3028701311