Molecule SMILES: CCCOC1COC1=N
Rotational constants A, B, C (GHz): 3.7559, 0.7827, 0.68173
Dipole moment mu (Debye): 1.6763
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1684.1607
Zero-point vibrational energy (Hartree): 0.169778
Internal energy at 0 K (Hartree): -440.274412
Internal energy at 298.15 K (Hartree): -440.264708
Enthalpy at 298.15 K (Hartree): -440.263763
Free energy at 298.15 K (Hartree): -440.310318
Heat capacity at 298.15 K (cal/mol K): 34.161
Atomization energy at 0 K (kcal/mol): -1868.5699448221
Atomization energy at 298.15 K (kcal/mol): -1880.25541742
Atomization enthalpy at 298.15 K (kcal/mol): -1891.516693934
Atomization free energy at 298.15 K (kcal/mol): -1734.596773322