Molecule SMILES: C1CN1C(=O)C#CCO
Rotational constants A, B, C (GHz): 3.39792, 0.773, 0.64693
Dipole moment mu (Debye): 2.5563
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1672.6237
Zero-point vibrational energy (Hartree): 0.122612
Internal energy at 0 K (Hartree): -437.837469
Internal energy at 298.15 K (Hartree): -437.827944
Enthalpy at 298.15 K (Hartree): -437.827
Free energy at 298.15 K (Hartree): -437.873742
Heat capacity at 298.15 K (cal/mol K): 32.343
Atomization energy at 0 K (kcal/mol): -1595.0695196631
Atomization energy at 298.15 K (kcal/mol): -1603.313105396
Atomization enthalpy at 298.15 K (kcal/mol): -1612.203025399
Atomization free energy at 298.15 K (kcal/mol): -1488.0685675101