Molecule SMILES: CC1N(C=O)C1(C)C#C
Rotational constants A, B, C (GHz): 2.696, 1.14824, 1.04802
Dipole moment mu (Debye): 3.285
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1234.9245
Zero-point vibrational energy (Hartree): 0.143834
Internal energy at 0 K (Hartree): -401.913654
Internal energy at 298.15 K (Hartree): -401.903701
Enthalpy at 298.15 K (Hartree): -401.902757
Free energy at 298.15 K (Hartree): -401.948228
Heat capacity at 298.15 K (cal/mol K): 35.895
Atomization energy at 0 K (kcal/mol): -1779.209525677
Atomization energy at 298.15 K (kcal/mol): -1788.962270555
Atomization enthalpy at 298.15 K (kcal/mol): -1799.038182568
Atomization free energy at 298.15 K (kcal/mol): -1658.027497633