Molecule SMILES: CC(C)C1COC1=N
Rotational constants A, B, C (GHz): 3.20516, 1.64361, 1.15544
Dipole moment mu (Debye): 2.4242
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1058.2021
Zero-point vibrational energy (Hartree): 0.165054
Internal energy at 0 K (Hartree): -365.07177
Internal energy at 298.15 K (Hartree): -365.063243
Enthalpy at 298.15 K (Hartree): -365.062299
Free energy at 298.15 K (Hartree): -365.104781
Heat capacity at 298.15 K (cal/mol K): 31.425
Atomization energy at 0 K (kcal/mol): -1781.9341697551
Atomization energy at 298.15 K (kcal/mol): -1793.4696677021
Atomization enthalpy at 298.15 K (kcal/mol): -1804.139203229
Atomization free energy at 298.15 K (kcal/mol): -1655.5275017771