Molecule SMILES: NC1COC2=NON=C12
Rotational constants A, B, C (GHz): 3.13693, 1.64235, 1.16358
Dipole moment mu (Debye): 4.061
Isotropic polarizability alpha (Bohr^3): 63.05
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 987.4598
Zero-point vibrational energy (Hartree): 0.102984
Internal energy at 0 K (Hartree): -469.939479
Internal energy at 298.15 K (Hartree): -469.932386
Enthalpy at 298.15 K (Hartree): -469.931441
Free energy at 298.15 K (Hartree): -469.972057
Heat capacity at 298.15 K (cal/mol K): 26.306
Atomization energy at 0 K (kcal/mol): -1361.873370065
Atomization energy at 298.15 K (kcal/mol): -1369.8646971801
Atomization enthalpy at 298.15 K (kcal/mol): -1377.567997664
Atomization free energy at 298.15 K (kcal/mol): -1265.308520091