Molecule SMILES: CC(C)(C)C1COC1=N
Rotational constants A, B, C (GHz): 2.45314, 1.34385, 1.09845
Dipole moment mu (Debye): 2.3637
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1223.2618
Zero-point vibrational energy (Hartree): 0.1928
Internal energy at 0 K (Hartree): -404.359974
Internal energy at 298.15 K (Hartree): -404.350183
Enthalpy at 298.15 K (Hartree): -404.349239
Free energy at 298.15 K (Hartree): -404.394135
Heat capacity at 298.15 K (cal/mol K): 37.266
Atomization energy at 0 K (kcal/mol): -2058.5941027291
Atomization energy at 298.15 K (kcal/mol): -2072.0027150411
Atomization enthalpy at 298.15 K (kcal/mol): -2084.450611074
Atomization free energy at 298.15 K (kcal/mol): -1910.4109899241