Molecule SMILES: CC1OCC11COC1=N
Rotational constants A, B, C (GHz): 2.65155, 1.35306, 1.20734
Dipole moment mu (Debye): 2.4245
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1112.3718
Zero-point vibrational energy (Hartree): 0.147444
Internal energy at 0 K (Hartree): -439.063497
Internal energy at 298.15 K (Hartree): -439.055112
Enthalpy at 298.15 K (Hartree): -439.054168
Free energy at 298.15 K (Hartree): -439.096856
Heat capacity at 298.15 K (cal/mol K): 31.028
Atomization energy at 0 K (kcal/mol): -1736.5615040011
Atomization energy at 298.15 K (kcal/mol): -1747.297555482
Atomization enthalpy at 298.15 K (kcal/mol): -1757.373467495
Atomization free energy at 298.15 K (kcal/mol): -1614.3610288501