Molecule SMILES: CCN=C1OCC1(C)O
Rotational constants A, B, C (GHz): 2.99645, 0.97307, 0.89876
Dipole moment mu (Debye): 0.9647
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1433.9412
Zero-point vibrational energy (Hartree): 0.168425
Internal energy at 0 K (Hartree): -440.283979
Internal energy at 298.15 K (Hartree): -440.273716
Enthalpy at 298.15 K (Hartree): -440.272771
Free energy at 298.15 K (Hartree): -440.32016
Heat capacity at 298.15 K (cal/mol K): 36.399
Atomization energy at 0 K (kcal/mol): -1874.573323425
Atomization energy at 298.15 K (kcal/mol): -1885.908018492
Atomization enthalpy at 298.15 K (kcal/mol): -1897.169295006
Atomization free energy at 298.15 K (kcal/mol): -1740.7727169