Molecule SMILES: C1C2C3CN=COC2C13
Rotational constants A, B, C (GHz): 3.23895, 1.76172, 1.33112
Dipole moment mu (Debye): 2.2146
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 965.56
Zero-point vibrational energy (Hartree): 0.151351
Internal energy at 0 K (Hartree): -401.902911
Internal energy at 298.15 K (Hartree): -401.896385
Enthalpy at 298.15 K (Hartree): -401.895441
Free energy at 298.15 K (Hartree): -401.933803
Heat capacity at 298.15 K (cal/mol K): 26.774
Atomization energy at 0 K (kcal/mol): -1772.4681964901
Atomization energy at 298.15 K (kcal/mol): -1784.3714147111
Atomization enthalpy at 298.15 K (kcal/mol): -1794.447326724
Atomization free energy at 298.15 K (kcal/mol): -1648.975680308