Molecule SMILES: C1CN=COCOC1
Rotational constants A, B, C (GHz): 2.77121, 2.53818, 1.53059
Dipole moment mu (Debye): 1.8529
Isotropic polarizability alpha (Bohr^3): 65.24
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 840.9667
Zero-point vibrational energy (Hartree): 0.144274
Internal energy at 0 K (Hartree): -400.993101
Internal energy at 298.15 K (Hartree): -400.986103
Enthalpy at 298.15 K (Hartree): -400.985159
Free energy at 298.15 K (Hartree): -401.024122
Heat capacity at 298.15 K (cal/mol K): 26.744
Atomization energy at 0 K (kcal/mol): -1596.2354313851
Atomization energy at 298.15 K (kcal/mol): -1606.952657596
Atomization enthalpy at 298.15 K (kcal/mol): -1616.436201113
Atomization free energy at 298.15 K (kcal/mol): -1481.694958597