Molecule SMILES: CC1(C)C(O)COC1=N
Rotational constants A, B, C (GHz): 1.96228, 1.76583, 1.39959
Dipole moment mu (Debye): 3.9036
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1063.5478
Zero-point vibrational energy (Hartree): 0.170329
Internal energy at 0 K (Hartree): -440.309457
Internal energy at 298.15 K (Hartree): -440.300145
Enthalpy at 298.15 K (Hartree): -440.299201
Free energy at 298.15 K (Hartree): -440.342966
Heat capacity at 298.15 K (cal/mol K): 35.389
Atomization energy at 0 K (kcal/mol): -1890.5609977271
Atomization energy at 298.15 K (kcal/mol): -1902.492453853
Atomization enthalpy at 298.15 K (kcal/mol): -1913.754357876
Atomization free energy at 298.15 K (kcal/mol): -1755.083687154