Molecule SMILES: CCN=C1CC(O1)C#C
Rotational constants A, B, C (GHz): 4.03266, 0.80226, 0.74477
Dipole moment mu (Debye): 1.8771
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1579.5111
Zero-point vibrational energy (Hartree): 0.145519
Internal energy at 0 K (Hartree): -401.910277
Internal energy at 298.15 K (Hartree): -401.900852
Enthalpy at 298.15 K (Hartree): -401.899907
Free energy at 298.15 K (Hartree): -401.945882
Heat capacity at 298.15 K (cal/mol K): 33.795
Atomization energy at 0 K (kcal/mol): -1777.090427784
Atomization energy at 298.15 K (kcal/mol): -1787.174497414
Atomization enthalpy at 298.15 K (kcal/mol): -1797.249781918
Atomization free energy at 298.15 K (kcal/mol): -1656.555361519