Molecule SMILES: CC1(CN1)C(O)C#C
Rotational constants A, B, C (GHz): 3.13331, 1.76469, 1.34342
Dipole moment mu (Debye): 2.8208
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 950.6588
Zero-point vibrational energy (Hartree): 0.140554
Internal energy at 0 K (Hartree): -363.79932
Internal energy at 298.15 K (Hartree): -363.790851
Enthalpy at 298.15 K (Hartree): -363.789907
Free energy at 298.15 K (Hartree): -363.831858
Heat capacity at 298.15 K (cal/mol K): 32.113
Atomization energy at 0 K (kcal/mol): -1611.311962619
Atomization energy at 298.15 K (kcal/mol): -1621.1067506
Atomization enthalpy at 298.15 K (kcal/mol): -1630.590294117
Atomization free energy at 298.15 K (kcal/mol): -1497.979444656