Molecule SMILES: CC#CC1NC1CO
Rotational constants A, B, C (GHz): 3.83329, 1.01879, 0.87346
Dipole moment mu (Debye): 2.1198
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1335.6352
Zero-point vibrational energy (Hartree): 0.141081
Internal energy at 0 K (Hartree): -363.804683
Internal energy at 298.15 K (Hartree): -363.795505
Enthalpy at 298.15 K (Hartree): -363.794561
Free energy at 298.15 K (Hartree): -363.840179
Heat capacity at 298.15 K (cal/mol K): 31.58
Atomization energy at 0 K (kcal/mol): -1614.677293386
Atomization energy at 298.15 K (kcal/mol): -1624.027177486
Atomization enthalpy at 298.15 K (kcal/mol): -1633.510721003
Atomization free energy at 298.15 K (kcal/mol): -1503.200947045