Molecule SMILES: CN=C1CC(CC#C)O1
Rotational constants A, B, C (GHz): 3.73012, 0.87432, 0.74482
Dipole moment mu (Debye): 1.9441
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1521.043
Zero-point vibrational energy (Hartree): 0.145318
Internal energy at 0 K (Hartree): -401.912124
Internal energy at 298.15 K (Hartree): -401.90258
Enthalpy at 298.15 K (Hartree): -401.901636
Free energy at 298.15 K (Hartree): -401.947448
Heat capacity at 298.15 K (cal/mol K): 33.925
Atomization energy at 0 K (kcal/mol): -1778.249436907
Atomization energy at 298.15 K (kcal/mol): -1788.2588329661
Atomization enthalpy at 298.15 K (kcal/mol): -1798.334744979
Atomization free energy at 298.15 K (kcal/mol): -1657.538040613