Molecule SMILES: CC(C)(c1cnoc1)O
Rotational constants A, B, C (GHz): 3.21399, 1.17509, 1.04678
Dipole moment mu (Debye): 2.9775
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1193.0719
Zero-point vibrational energy (Hartree): 0.146242
Internal energy at 0 K (Hartree): -439.082869
Internal energy at 298.15 K (Hartree): -439.073998
Enthalpy at 298.15 K (Hartree): -439.073054
Free energy at 298.15 K (Hartree): -439.116654
Heat capacity at 298.15 K (cal/mol K): 33.325
Atomization energy at 0 K (kcal/mol): -1748.7176083491
Atomization energy at 298.15 K (kcal/mol): -1759.1486904561
Atomization enthalpy at 298.15 K (kcal/mol): -1769.224602469
Atomization free energy at 298.15 K (kcal/mol): -1626.784452032