Molecule SMILES: COC1C2N=COC12C
Rotational constants A, B, C (GHz): 2.6318, 1.60327, 1.29224
Dipole moment mu (Debye): 1.5494
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1052.7449
Zero-point vibrational energy (Hartree): 0.147007
Internal energy at 0 K (Hartree): -439.068559
Internal energy at 298.15 K (Hartree): -439.060082
Enthalpy at 298.15 K (Hartree): -439.059138
Free energy at 298.15 K (Hartree): -439.101536
Heat capacity at 298.15 K (cal/mol K): 31.413
Atomization energy at 0 K (kcal/mol): -1739.737954559
Atomization energy at 298.15 K (kcal/mol): -1750.416275212
Atomization enthalpy at 298.15 K (kcal/mol): -1760.492187225
Atomization free energy at 298.15 K (kcal/mol): -1617.2977709701