Molecule SMILES: C(C#CC#CC(=O)N)O
Rotational constants A, B, C (GHz): 7.92757, 0.44143, 0.41924
Dipole moment mu (Debye): 5.5297
Isotropic polarizability alpha (Bohr^3): 90.39
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 2430.6741
Zero-point vibrational energy (Hartree): 0.098371
Internal energy at 0 K (Hartree): -436.654162
Internal energy at 298.15 K (Hartree): -436.643731
Enthalpy at 298.15 K (Hartree): -436.642787
Free energy at 298.15 K (Hartree): -436.692163
Heat capacity at 298.15 K (cal/mol K): 33.852
Atomization energy at 0 K (kcal/mol): -1480.385347314
Atomization energy at 298.15 K (kcal/mol): -1486.2833044051
Atomization enthalpy at 298.15 K (kcal/mol): -1493.987232398
Atomization free energy at 298.15 K (kcal/mol): -1387.839692485