Molecule SMILES: COC1CCOC1=N
Rotational constants A, B, C (GHz): 2.975, 2.02164, 1.41717
Dipole moment mu (Debye): 2.0209
Isotropic polarizability alpha (Bohr^3): 65.98
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 912.8528
Zero-point vibrational energy (Hartree): 0.143119
Internal energy at 0 K (Hartree): -401.007847
Internal energy at 298.15 K (Hartree): -401.000059
Enthalpy at 298.15 K (Hartree): -400.999115
Free energy at 298.15 K (Hartree): -401.040193
Heat capacity at 298.15 K (cal/mol K): 28.225
Atomization energy at 0 K (kcal/mol): -1605.4886790991
Atomization energy at 298.15 K (kcal/mol): -1615.7101732
Atomization enthalpy at 298.15 K (kcal/mol): -1625.193716717
Atomization free energy at 298.15 K (kcal/mol): -1491.779655736