Molecule SMILES: CC1COC2=C1N=CO2
Rotational constants A, B, C (GHz): 3.06918, 1.64437, 1.14048
Dipole moment mu (Debye): 1.6826
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1038.6554
Zero-point vibrational energy (Hartree): 0.126132
Internal energy at 0 K (Hartree): -437.899809
Internal energy at 298.15 K (Hartree): -437.892389
Enthalpy at 298.15 K (Hartree): -437.891445
Free energy at 298.15 K (Hartree): -437.932819
Heat capacity at 298.15 K (cal/mol K): 27.613
Atomization energy at 0 K (kcal/mol): -1634.1884307231
Atomization energy at 298.15 K (kcal/mol): -1643.752922901
Atomization enthalpy at 298.15 K (kcal/mol): -1652.642842904
Atomization free energy at 298.15 K (kcal/mol): -1525.139916703