Molecule SMILES: COCCCOC=N
Rotational constants A, B, C (GHz): 15.31354, 0.55896, 0.54667
Dipole moment mu (Debye): 4.3399
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1983.0659
Zero-point vibrational energy (Hartree): 0.163279
Internal energy at 0 K (Hartree): -402.181014
Internal energy at 298.15 K (Hartree): -402.170958
Enthalpy at 298.15 K (Hartree): -402.170013
Free energy at 298.15 K (Hartree): -402.21813
Heat capacity at 298.15 K (cal/mol K): 32.681
Atomization energy at 0 K (kcal/mol): -1713.8099101881
Atomization energy at 298.15 K (kcal/mol): -1724.385319365
Atomization enthalpy at 298.15 K (kcal/mol): -1735.054227383
Atomization free energy at 298.15 K (kcal/mol): -1589.723142983