Molecule SMILES: N#CCC1COC=NC1
Rotational constants A, B, C (GHz): 4.00011, 0.99461, 0.83251
Dipole moment mu (Debye): 2.338
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1315.0211
Zero-point vibrational energy (Hartree): 0.138028
Internal energy at 0 K (Hartree): -418.035642
Internal energy at 298.15 K (Hartree): -418.027518
Enthalpy at 298.15 K (Hartree): -418.026574
Free energy at 298.15 K (Hartree): -418.06902
Heat capacity at 298.15 K (cal/mol K): 29.543
Atomization energy at 0 K (kcal/mol): -1707.153922225
Atomization energy at 298.15 K (kcal/mol): -1717.165200811
Atomization enthalpy at 298.15 K (kcal/mol): -1726.648116819
Atomization free energy at 298.15 K (kcal/mol): -1591.598767384