Molecule SMILES: CC#CC1COC(=N)C1
Rotational constants A, B, C (GHz): 5.38225, 0.73496, 0.67139
Dipole moment mu (Debye): 3.4241
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1666.5629
Zero-point vibrational energy (Hartree): 0.1477
Internal energy at 0 K (Hartree): -401.950765
Internal energy at 298.15 K (Hartree): -401.941536
Enthalpy at 298.15 K (Hartree): -401.940592
Free energy at 298.15 K (Hartree): -401.986975
Heat capacity at 298.15 K (cal/mol K): 32.467
Atomization energy at 0 K (kcal/mol): -1802.4970121761
Atomization energy at 298.15 K (kcal/mol): -1812.7040735701
Atomization enthalpy at 298.15 K (kcal/mol): -1822.779985583
Atomization free energy at 298.15 K (kcal/mol): -1682.341588856