Molecule SMILES: OC1C=CCCOC1=N
Rotational constants A, B, C (GHz): 2.12784, 1.75799, 1.24
Dipole moment mu (Debye): 3.8265
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1065.6391
Zero-point vibrational energy (Hartree): 0.148677
Internal energy at 0 K (Hartree): -439.080603
Internal energy at 298.15 K (Hartree): -439.072132
Enthalpy at 298.15 K (Hartree): -439.071188
Free energy at 298.15 K (Hartree): -439.114211
Heat capacity at 298.15 K (cal/mol K): 31.709
Atomization energy at 0 K (kcal/mol): -1747.2956729551
Atomization energy at 298.15 K (kcal/mol): -1757.977758662
Atomization enthalpy at 298.15 K (kcal/mol): -1768.053670675
Atomization free energy at 298.15 K (kcal/mol): -1625.251447545