Molecule SMILES: CC#CC1(CO)CN1C
Rotational constants A, B, C (GHz): 1.97961, 1.15472, 0.90407
Dipole moment mu (Debye): 2.209
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1425.3692
Zero-point vibrational energy (Hartree): 0.168125
Internal energy at 0 K (Hartree): -403.089855
Internal energy at 298.15 K (Hartree): -403.079107
Enthalpy at 298.15 K (Hartree): -403.078163
Free energy at 298.15 K (Hartree): -403.127417
Heat capacity at 298.15 K (cal/mol K): 37.468
Atomization energy at 0 K (kcal/mol): -1889.4346190721
Atomization energy at 298.15 K (kcal/mol): -1900.4655997831
Atomization enthalpy at 298.15 K (kcal/mol): -1911.727503806
Atomization free energy at 298.15 K (kcal/mol): -1756.756626148