Molecule SMILES: C1CCOC=NC1
Rotational constants A, B, C (GHz): 3.45271, 3.37307, 1.85
Dipole moment mu (Debye): 2.2758
Isotropic polarizability alpha (Bohr^3): 61.91
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 696.4438
Zero-point vibrational energy (Hartree): 0.139349
Internal energy at 0 K (Hartree): -325.784473
Internal energy at 298.15 K (Hartree): -325.77811
Enthalpy at 298.15 K (Hartree): -325.777166
Free energy at 298.15 K (Hartree): -325.814814
Heat capacity at 298.15 K (cal/mol K): 23.752
Atomization energy at 0 K (kcal/mol): -1505.843387444
Atomization energy at 298.15 K (kcal/mol): -1516.0705291261
Atomization enthalpy at 298.15 K (kcal/mol): -1524.961704147
Atomization free energy at 298.15 K (kcal/mol): -1400.259350613