Molecule SMILES: C#CCC1COC=NC1
Rotational constants A, B, C (GHz): 3.96249, 0.99511, 0.83207
Dipole moment mu (Debye): 1.7295
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1343.9332
Zero-point vibrational energy (Hartree): 0.148281
Internal energy at 0 K (Hartree): -401.928345
Internal energy at 298.15 K (Hartree): -401.91986
Enthalpy at 298.15 K (Hartree): -401.918916
Free energy at 298.15 K (Hartree): -401.96186
Heat capacity at 298.15 K (cal/mol K): 31.634
Atomization energy at 0 K (kcal/mol): -1788.428260396
Atomization energy at 298.15 K (kcal/mol): -1799.1021884861
Atomization enthalpy at 298.15 K (kcal/mol): -1809.178100499
Atomization free energy at 298.15 K (kcal/mol): -1666.5817003211