Molecule SMILES: CC(C)(C)c1cnoc1
Rotational constants A, B, C (GHz): 3.09872, 1.16974, 1.04523
Dipole moment mu (Debye): 3.3422
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1236.5215
Zero-point vibrational energy (Hartree): 0.169934
Internal energy at 0 K (Hartree): -403.154275
Internal energy at 298.15 K (Hartree): -403.145188
Enthalpy at 298.15 K (Hartree): -403.144244
Free energy at 298.15 K (Hartree): -403.188098
Heat capacity at 298.15 K (cal/mol K): 34.472
Atomization energy at 0 K (kcal/mol): -1929.8587488521
Atomization energy at 298.15 K (kcal/mol): -1941.9320220121
Atomization enthalpy at 298.15 K (kcal/mol): -1953.193926035
Atomization free energy at 298.15 K (kcal/mol): -1794.8344997771