Molecule SMILES: CC#CC1OCC1=NO
Rotational constants A, B, C (GHz): 2.83158, 0.89227, 0.72675
Dipole moment mu (Debye): 1.4745
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1552.823
Zero-point vibrational energy (Hartree): 0.121201
Internal energy at 0 K (Hartree): -437.786196
Internal energy at 298.15 K (Hartree): -437.77653
Enthalpy at 298.15 K (Hartree): -437.775585
Free energy at 298.15 K (Hartree): -437.822924
Heat capacity at 298.15 K (cal/mol K): 32.957
Atomization energy at 0 K (kcal/mol): -1562.8952507061
Atomization energy at 298.15 K (kcal/mol): -1571.05035767
Atomization enthalpy at 298.15 K (kcal/mol): -1579.939650164
Atomization free energy at 298.15 K (kcal/mol): -1456.179815148