Molecule SMILES: CC1CC11OCOC1=N
Rotational constants A, B, C (GHz): 2.61029, 1.54704, 1.16744
Dipole moment mu (Debye): 1.8705
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1097.3295
Zero-point vibrational energy (Hartree): 0.147717
Internal energy at 0 K (Hartree): -439.088805
Internal energy at 298.15 K (Hartree): -439.080452
Enthalpy at 298.15 K (Hartree): -439.079508
Free energy at 298.15 K (Hartree): -439.121848
Heat capacity at 298.15 K (cal/mol K): 31.261
Atomization energy at 0 K (kcal/mol): -1752.4425017731
Atomization energy at 298.15 K (kcal/mol): -1763.198633542
Atomization enthalpy at 298.15 K (kcal/mol): -1773.274545555
Atomization free energy at 298.15 K (kcal/mol): -1630.043733778