Molecule SMILES: COC1CN=C2OCC12
Rotational constants A, B, C (GHz): 3.02165, 1.41915, 1.14376
Dipole moment mu (Debye): 4.004
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1105.0343
Zero-point vibrational energy (Hartree): 0.148309
Internal energy at 0 K (Hartree): -439.043175
Internal energy at 298.15 K (Hartree): -439.035195
Enthalpy at 298.15 K (Hartree): -439.034251
Free energy at 298.15 K (Hartree): -439.075965
Heat capacity at 298.15 K (cal/mol K): 29.849
Atomization energy at 0 K (kcal/mol): -1723.8092661031
Atomization energy at 298.15 K (kcal/mol): -1734.799458729
Atomization enthalpy at 298.15 K (kcal/mol): -1744.875370742
Atomization free energy at 298.15 K (kcal/mol): -1601.251738331