Molecule SMILES: CC#CCOC=NC
Rotational constants A, B, C (GHz): 13.1281, 0.59963, 0.57997
Dipole moment mu (Debye): 2.8499
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1917.6031
Zero-point vibrational energy (Hartree): 0.138557
Internal energy at 0 K (Hartree): -363.826904
Internal energy at 298.15 K (Hartree): -363.816736
Enthalpy at 298.15 K (Hartree): -363.815792
Free energy at 298.15 K (Hartree): -363.865319
Heat capacity at 298.15 K (cal/mol K): 32.605
Atomization energy at 0 K (kcal/mol): -1628.621170875
Atomization energy at 298.15 K (kcal/mol): -1637.349821065
Atomization enthalpy at 298.15 K (kcal/mol): -1646.833364582
Atomization free energy at 298.15 K (kcal/mol): -1518.976523305