Molecule SMILES: CN=C1OCC1CC#C
Rotational constants A, B, C (GHz): 2.35806, 1.20721, 0.83838
Dipole moment mu (Debye): 2.083
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1370.5845
Zero-point vibrational energy (Hartree): 0.145576
Internal energy at 0 K (Hartree): -401.906019
Internal energy at 298.15 K (Hartree): -401.896394
Enthalpy at 298.15 K (Hartree): -401.89545
Free energy at 298.15 K (Hartree): -401.941498
Heat capacity at 298.15 K (cal/mol K): 33.789
Atomization energy at 0 K (kcal/mol): -1774.418494462
Atomization energy at 298.15 K (kcal/mol): -1784.377062292
Atomization enthalpy at 298.15 K (kcal/mol): -1794.452974305
Atomization free energy at 298.15 K (kcal/mol): -1653.804362063