Molecule SMILES: O=C1NC2CN=COC12
Rotational constants A, B, C (GHz): 2.96616, 1.66459, 1.31248
Dipole moment mu (Debye): 3.7472
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 952.4143
Zero-point vibrational energy (Hartree): 0.114961
Internal energy at 0 K (Hartree): -453.966928
Internal energy at 298.15 K (Hartree): -453.959759
Enthalpy at 298.15 K (Hartree): -453.958815
Free energy at 298.15 K (Hartree): -453.99918
Heat capacity at 298.15 K (cal/mol K): 26.682
Atomization energy at 0 K (kcal/mol): -1527.70203595
Atomization energy at 298.15 K (kcal/mol): -1536.5348526341
Atomization enthalpy at 298.15 K (kcal/mol): -1544.831776632
Atomization free energy at 298.15 K (kcal/mol): -1424.5552440751