Molecule SMILES: CN=C1OC23CC(C2)C13
Rotational constants A, B, C (GHz): 4.84721, 1.14171, 1.10543
Dipole moment mu (Debye): 1.9887
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1163.7169
Zero-point vibrational energy (Hartree): 0.147283
Internal energy at 0 K (Hartree): -401.815282
Internal energy at 298.15 K (Hartree): -401.807593
Enthalpy at 298.15 K (Hartree): -401.806649
Free energy at 298.15 K (Hartree): -401.847625
Heat capacity at 298.15 K (cal/mol K): 29.886
Atomization energy at 0 K (kcal/mol): -1717.480210329
Atomization energy at 298.15 K (kcal/mol): -1728.653635583
Atomization enthalpy at 298.15 K (kcal/mol): -1738.729547596
Atomization free energy at 298.15 K (kcal/mol): -1594.898209706