Molecule SMILES: CC(C)(C)c1cocn1
Rotational constants A, B, C (GHz): 3.10633, 1.21537, 1.08208
Dipole moment mu (Debye): 1.1199
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1209.6061
Zero-point vibrational energy (Hartree): 0.170516
Internal energy at 0 K (Hartree): -403.19368
Internal energy at 298.15 K (Hartree): -403.184668
Enthalpy at 298.15 K (Hartree): -403.183724
Free energy at 298.15 K (Hartree): -403.227174
Heat capacity at 298.15 K (cal/mol K): 34.328
Atomization energy at 0 K (kcal/mol): -1954.585740997
Atomization energy at 298.15 K (kcal/mol): -1966.7060773321
Atomization enthalpy at 298.15 K (kcal/mol): -1977.967981355
Atomization free energy at 298.15 K (kcal/mol): -1819.3550414611