Molecule SMILES: CC(C)c1cnoc1
Rotational constants A, B, C (GHz): 4.38528, 1.44786, 1.18509
Dipole moment mu (Debye): 3.3493
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1025.6811
Zero-point vibrational energy (Hartree): 0.142408
Internal energy at 0 K (Hartree): -363.86507
Internal energy at 298.15 K (Hartree): -363.857319
Enthalpy at 298.15 K (Hartree): -363.856375
Free energy at 298.15 K (Hartree): -363.897677
Heat capacity at 298.15 K (cal/mol K): 28.497
Atomization energy at 0 K (kcal/mol): -1652.5706793691
Atomization energy at 298.15 K (kcal/mol): -1662.8160188121
Atomization enthalpy at 298.15 K (kcal/mol): -1672.299562329
Atomization free energy at 298.15 K (kcal/mol): -1539.281459527