Molecule SMILES: CC(C)Cc1ncon1
Rotational constants A, B, C (GHz): 4.11697, 0.9019, 0.87364
Dipole moment mu (Debye): 1.2439
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2879
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1407.5928
Zero-point vibrational energy (Hartree): 0.159114
Internal energy at 0 K (Hartree): -419.22408
Internal energy at 298.15 K (Hartree): -419.215124
Enthalpy at 298.15 K (Hartree): -419.21418
Free energy at 298.15 K (Hartree): -419.25884
Heat capacity at 298.15 K (cal/mol K): 32.312
Atomization energy at 0 K (kcal/mol): -1825.0578432531
Atomization energy at 298.15 K (kcal/mol): -1836.3241398391
Atomization enthalpy at 298.15 K (kcal/mol): -1846.993047857
Atomization free energy at 298.15 K (kcal/mol): -1696.9989440781