Molecule SMILES: OC1C2CCC2OC1=N
Rotational constants A, B, C (GHz): 2.64041, 1.70745, 1.25679
Dipole moment mu (Debye): 2.556
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1022.3182
Zero-point vibrational energy (Hartree): 0.149542
Internal energy at 0 K (Hartree): -439.093996
Internal energy at 298.15 K (Hartree): -439.086376
Enthalpy at 298.15 K (Hartree): -439.085432
Free energy at 298.15 K (Hartree): -439.126283
Heat capacity at 298.15 K (cal/mol K): 29.835
Atomization energy at 0 K (kcal/mol): -1755.6999009921
Atomization energy at 298.15 K (kcal/mol): -1766.915996858
Atomization enthalpy at 298.15 K (kcal/mol): -1776.9919088711
Atomization free energy at 298.15 K (kcal/mol): -1632.826736193