Molecule SMILES: OC1COC11COC1=N
Rotational constants A, B, C (GHz): 2.63929, 1.41968, 1.25875
Dipole moment mu (Debye): 3.1734
Isotropic polarizability alpha (Bohr^3): 66.26
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1050.9828
Zero-point vibrational energy (Hartree): 0.123513
Internal energy at 0 K (Hartree): -474.986136
Internal energy at 298.15 K (Hartree): -474.977748
Enthalpy at 298.15 K (Hartree): -474.976804
Free energy at 298.15 K (Hartree): -475.019835
Heat capacity at 298.15 K (cal/mol K): 30.106
Atomization energy at 0 K (kcal/mol): -1551.6835474031
Atomization energy at 298.15 K (kcal/mol): -1560.63998336
Atomization enthalpy at 298.15 K (kcal/mol): -1569.529903363
Atomization free energy at 298.15 K (kcal/mol): -1442.811363412