Molecule SMILES: CC1OCCCOC1=N
Rotational constants A, B, C (GHz): 2.34546, 1.63865, 1.06061
Dipole moment mu (Debye): 3.6025
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1165.3858
Zero-point vibrational energy (Hartree): 0.172098
Internal energy at 0 K (Hartree): -440.29535
Internal energy at 298.15 K (Hartree): -440.286837
Enthalpy at 298.15 K (Hartree): -440.285892
Free energy at 298.15 K (Hartree): -440.328383
Heat capacity at 298.15 K (cal/mol K): 32.822
Atomization energy at 0 K (kcal/mol): -1881.7087282641
Atomization energy at 298.15 K (kcal/mol): -1894.141564081
Atomization enthalpy at 298.15 K (kcal/mol): -1905.402840595
Atomization free energy at 298.15 K (kcal/mol): -1745.932723407