Molecule SMILES: CCC#CCOC=NC
Rotational constants A, B, C (GHz): 7.26392, 0.43376, 0.42318
Dipole moment mu (Debye): 2.8553
Isotropic polarizability alpha (Bohr^3): 91.89
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 2637.5024
Zero-point vibrational energy (Hartree): 0.1674
Internal energy at 0 K (Hartree): -403.114826
Internal energy at 298.15 K (Hartree): -403.103525
Enthalpy at 298.15 K (Hartree): -403.10258
Free energy at 298.15 K (Hartree): -403.155746
Heat capacity at 298.15 K (cal/mol K): 37.284
Atomization energy at 0 K (kcal/mol): -1905.1041463111
Atomization energy at 298.15 K (kcal/mol): -1915.7881145451
Atomization enthalpy at 298.15 K (kcal/mol): -1927.049391059
Atomization free energy at 298.15 K (kcal/mol): -1774.5333286091