Molecule SMILES: CC1(C)OC11COC1=N
Rotational constants A, B, C (GHz): 2.70423, 1.44233, 1.1085
Dipole moment mu (Debye): 2.8377
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1135.888
Zero-point vibrational energy (Hartree): 0.145429
Internal energy at 0 K (Hartree): -439.071626
Internal energy at 298.15 K (Hartree): -439.062684
Enthalpy at 298.15 K (Hartree): -439.06174
Free energy at 298.15 K (Hartree): -439.104985
Heat capacity at 298.15 K (cal/mol K): 33.302
Atomization energy at 0 K (kcal/mol): -1741.6625246621
Atomization energy at 298.15 K (kcal/mol): -1752.04905363
Atomization enthalpy at 298.15 K (kcal/mol): -1762.124965643
Atomization free energy at 298.15 K (kcal/mol): -1619.462049511