Molecule SMILES: CCN=C1CCOCO1
Rotational constants A, B, C (GHz): 3.99675, 0.95231, 0.83164
Dipole moment mu (Debye): 1.417
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1438.1375
Zero-point vibrational energy (Hartree): 0.171868
Internal energy at 0 K (Hartree): -440.297241
Internal energy at 298.15 K (Hartree): -440.288309
Enthalpy at 298.15 K (Hartree): -440.287365
Free energy at 298.15 K (Hartree): -440.332207
Heat capacity at 298.15 K (cal/mol K): 32.61
Atomization energy at 0 K (kcal/mol): -1882.895347783
Atomization energy at 298.15 K (kcal/mol): -1895.0652573291
Atomization enthalpy at 298.15 K (kcal/mol): -1906.327161352
Atomization free energy at 298.15 K (kcal/mol): -1748.332317823