Molecule SMILES: C1C2N=C3OCCC3C12
Rotational constants A, B, C (GHz): 3.61373, 1.59028, 1.27061
Dipole moment mu (Debye): 3.7244
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 999.9747
Zero-point vibrational energy (Hartree): 0.151433
Internal energy at 0 K (Hartree): -401.953024
Internal energy at 298.15 K (Hartree): -401.946426
Enthalpy at 298.15 K (Hartree): -401.945482
Free energy at 298.15 K (Hartree): -401.983848
Heat capacity at 298.15 K (cal/mol K): 27.201
Atomization energy at 0 K (kcal/mol): -1803.9145550071
Atomization energy at 298.15 K (kcal/mol): -1815.77259258
Atomization enthalpy at 298.15 K (kcal/mol): -1825.848504593
Atomization free energy at 298.15 K (kcal/mol): -1680.379368213