Molecule SMILES: OC1C2CC2COC1=N
Rotational constants A, B, C (GHz): 2.44999, 1.80925, 1.24838
Dipole moment mu (Debye): 3.3875
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1020.4119
Zero-point vibrational energy (Hartree): 0.14961
Internal energy at 0 K (Hartree): -439.087499
Internal energy at 298.15 K (Hartree): -439.079852
Enthalpy at 298.15 K (Hartree): -439.078908
Free energy at 298.15 K (Hartree): -439.119498
Heat capacity at 298.15 K (cal/mol K): 30.323
Atomization energy at 0 K (kcal/mol): -1751.6229750191
Atomization energy at 298.15 K (kcal/mol): -1762.8221281421
Atomization enthalpy at 298.15 K (kcal/mol): -1772.898040155
Atomization free energy at 298.15 K (kcal/mol): -1628.5690876281