Molecule SMILES: CC(C)Oc1cocn1
Rotational constants A, B, C (GHz): 4.33999, 0.96454, 0.87802
Dipole moment mu (Debye): 0.3457
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1356.3805
Zero-point vibrational energy (Hartree): 0.1471
Internal energy at 0 K (Hartree): -439.116587
Internal energy at 298.15 K (Hartree): -439.107819
Enthalpy at 298.15 K (Hartree): -439.106874
Free energy at 298.15 K (Hartree): -439.150959
Heat capacity at 298.15 K (cal/mol K): 32.004
Atomization energy at 0 K (kcal/mol): -1769.8759568111
Atomization energy at 298.15 K (kcal/mol): -1780.371672345
Atomization enthalpy at 298.15 K (kcal/mol): -1790.446956849
Atomization free energy at 298.15 K (kcal/mol): -1648.311148277