Molecule SMILES: CC1=NCCC(O1)C#C
Rotational constants A, B, C (GHz): 2.51678, 1.42154, 1.16591
Dipole moment mu (Debye): 1.6038
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1136.5412
Zero-point vibrational energy (Hartree): 0.147161
Internal energy at 0 K (Hartree): -401.937341
Internal energy at 298.15 K (Hartree): -401.928626
Enthalpy at 298.15 K (Hartree): -401.927681
Free energy at 298.15 K (Hartree): -401.970797
Heat capacity at 298.15 K (cal/mol K): 32.686
Atomization energy at 0 K (kcal/mol): -1794.07333136
Atomization energy at 298.15 K (kcal/mol): -1804.6029323801
Atomization enthalpy at 298.15 K (kcal/mol): -1814.678216884
Atomization free energy at 298.15 K (kcal/mol): -1672.189748254