Molecule SMILES: CC(C)Oc1cnon1
Rotational constants A, B, C (GHz): 4.38475, 0.96443, 0.86791
Dipole moment mu (Debye): 3.5982
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1345.9423
Zero-point vibrational energy (Hartree): 0.134632
Internal energy at 0 K (Hartree): -455.107633
Internal energy at 298.15 K (Hartree): -455.099049
Enthalpy at 298.15 K (Hartree): -455.098105
Free energy at 298.15 K (Hartree): -455.141472
Heat capacity at 298.15 K (cal/mol K): 31.16
Atomization energy at 0 K (kcal/mol): -1615.6530698811
Atomization energy at 298.15 K (kcal/mol): -1625.375066818
Atomization enthalpy at 298.15 K (kcal/mol): -1634.857982826
Atomization free energy at 298.15 K (kcal/mol): -1500.1311730171