Molecule SMILES: CC(C)Oc1cnoc1
Rotational constants A, B, C (GHz): 4.31034, 0.93298, 0.84104
Dipole moment mu (Debye): 4.0011
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1392.433
Zero-point vibrational energy (Hartree): 0.146568
Internal energy at 0 K (Hartree): -439.072493
Internal energy at 298.15 K (Hartree): -439.063757
Enthalpy at 298.15 K (Hartree): -439.062813
Free energy at 298.15 K (Hartree): -439.106458
Heat capacity at 298.15 K (cal/mol K): 32.118
Atomization energy at 0 K (kcal/mol): -1742.2065749651
Atomization energy at 298.15 K (kcal/mol): -1752.722370787
Atomization enthalpy at 298.15 K (kcal/mol): -1762.7982828
Atomization free energy at 298.15 K (kcal/mol): -1620.386370268