Molecule SMILES: CC1N=COCOC1=N
Rotational constants A, B, C (GHz): 2.29423, 1.72801, 1.2709
Dipole moment mu (Debye): 2.7521
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1032.0197
Zero-point vibrational energy (Hartree): 0.137469
Internal energy at 0 K (Hartree): -455.152169
Internal energy at 298.15 K (Hartree): -455.144074
Enthalpy at 298.15 K (Hartree): -455.14313
Free energy at 298.15 K (Hartree): -455.185076
Heat capacity at 298.15 K (cal/mol K): 30.111
Atomization energy at 0 K (kcal/mol): -1643.5998107051
Atomization energy at 298.15 K (kcal/mol): -1653.628659543
Atomization enthalpy at 298.15 K (kcal/mol): -1663.111575551
Atomization free energy at 298.15 K (kcal/mol): -1527.493075453