Molecule SMILES: CC1CN1C(=O)C#C
Rotational constants A, B, C (GHz): 3.85202, 1.54376, 1.25017
Dipole moment mu (Debye): 3.4754
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 975.8224
Zero-point vibrational energy (Hartree): 0.116767
Internal energy at 0 K (Hartree): -362.624385
Internal energy at 298.15 K (Hartree): -362.616126
Enthalpy at 298.15 K (Hartree): -362.615181
Free energy at 298.15 K (Hartree): -362.65722
Heat capacity at 298.15 K (cal/mol K): 29.521
Atomization energy at 0 K (kcal/mol): -1501.881295618
Atomization energy at 298.15 K (kcal/mol): -1510.0307550011
Atomization enthalpy at 298.15 K (kcal/mol): -1518.327678999
Atomization free energy at 298.15 K (kcal/mol): -1402.1061096