Molecule SMILES: COC12CC1(C)OC2=N
Rotational constants A, B, C (GHz): 2.22106, 1.64524, 1.14153
Dipole moment mu (Debye): 2.3449
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1129.3362
Zero-point vibrational energy (Hartree): 0.145392
Internal energy at 0 K (Hartree): -439.048159
Internal energy at 298.15 K (Hartree): -439.03904
Enthalpy at 298.15 K (Hartree): -439.038096
Free energy at 298.15 K (Hartree): -439.082059
Heat capacity at 298.15 K (cal/mol K): 33.404
Atomization energy at 0 K (kcal/mol): -1726.9367709591
Atomization energy at 298.15 K (kcal/mol): -1737.2122308341
Atomization enthalpy at 298.15 K (kcal/mol): -1747.288142847
Atomization free energy at 298.15 K (kcal/mol): -1605.075778177