Molecule SMILES: CC1C(CN1C=O)C#C
Rotational constants A, B, C (GHz): 2.73591, 1.07605, 0.85295
Dipole moment mu (Debye): 3.8382
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1358.3984
Zero-point vibrational energy (Hartree): 0.145826
Internal energy at 0 K (Hartree): -401.928958
Internal energy at 298.15 K (Hartree): -401.919554
Enthalpy at 298.15 K (Hartree): -401.91861
Free energy at 298.15 K (Hartree): -401.963933
Heat capacity at 298.15 K (cal/mol K): 33.723
Atomization energy at 0 K (kcal/mol): -1788.8129234131
Atomization energy at 298.15 K (kcal/mol): -1798.9101707321
Atomization enthalpy at 298.15 K (kcal/mol): -1808.986082745
Atomization free energy at 298.15 K (kcal/mol): -1667.882526478