Molecule SMILES: OC(C=O)C#CC1CN1
Rotational constants A, B, C (GHz): 4.81682, 0.62962, 0.59581
Dipole moment mu (Debye): 1.09
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1817.2859
Zero-point vibrational energy (Hartree): 0.122373
Internal energy at 0 K (Hartree): -437.823871
Internal energy at 298.15 K (Hartree): -437.81451
Enthalpy at 298.15 K (Hartree): -437.813566
Free energy at 298.15 K (Hartree): -437.860347
Heat capacity at 298.15 K (cal/mol K): 32.265
Atomization energy at 0 K (kcal/mol): -1586.5366522811
Atomization energy at 298.15 K (kcal/mol): -1594.88314949
Atomization enthalpy at 298.15 K (kcal/mol): -1603.773069493
Atomization free energy at 298.15 K (kcal/mol): -1479.663084455