Molecule SMILES: CC(=NC)OC1COC1
Rotational constants A, B, C (GHz): 3.47081, 0.93843, 0.79609
Dipole moment mu (Debye): 2.757
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1483.4457
Zero-point vibrational energy (Hartree): 0.168644
Internal energy at 0 K (Hartree): -440.265817
Internal energy at 298.15 K (Hartree): -440.255659
Enthalpy at 298.15 K (Hartree): -440.254714
Free energy at 298.15 K (Hartree): -440.302679
Heat capacity at 298.15 K (cal/mol K): 34.674
Atomization energy at 0 K (kcal/mol): -1863.1765049671
Atomization energy at 298.15 K (kcal/mol): -1874.577088479
Atomization enthalpy at 298.15 K (kcal/mol): -1885.838364993
Atomization free energy at 298.15 K (kcal/mol): -1729.803232071