Molecule SMILES: CCCC1OCOC1=N
Rotational constants A, B, C (GHz): 3.00896, 0.98597, 0.81666
Dipole moment mu (Debye): 1.8044
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1462.5308
Zero-point vibrational energy (Hartree): 0.171136
Internal energy at 0 K (Hartree): -440.306663
Internal energy at 298.15 K (Hartree): -440.297404
Enthalpy at 298.15 K (Hartree): -440.29646
Free energy at 298.15 K (Hartree): -440.341585
Heat capacity at 298.15 K (cal/mol K): 33.246
Atomization energy at 0 K (kcal/mol): -1888.8077375811
Atomization energy at 298.15 K (kcal/mol): -1900.772451684
Atomization enthalpy at 298.15 K (kcal/mol): -1912.0343557071
Atomization free energy at 298.15 K (kcal/mol): -1754.217097225