Molecule SMILES: CCCN=C(C)OC
Rotational constants A, B, C (GHz): 3.93469, 0.94849, 0.80255
Dipole moment mu (Debye): 0.6874
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1490.2865
Zero-point vibrational energy (Hartree): 0.186253
Internal energy at 0 K (Hartree): -366.276991
Internal energy at 298.15 K (Hartree): -366.266595
Enthalpy at 298.15 K (Hartree): -366.265651
Free energy at 298.15 K (Hartree): -366.313666
Heat capacity at 298.15 K (cal/mol K): 35.608
Atomization energy at 0 K (kcal/mol): -1910.36957433
Atomization energy at 298.15 K (kcal/mol): -1922.509363444
Atomization enthalpy at 298.15 K (kcal/mol): -1934.364890981
Atomization free energy at 298.15 K (kcal/mol): -1772.891137556