Molecule SMILES: CC(C)(C)c1cnon1
Rotational constants A, B, C (GHz): 3.12384, 1.20882, 1.07983
Dipole moment mu (Debye): 3.7776
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2969
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1195.9912
Zero-point vibrational energy (Hartree): 0.157702
Internal energy at 0 K (Hartree): -419.182526
Internal energy at 298.15 K (Hartree): -419.173505
Enthalpy at 298.15 K (Hartree): -419.172561
Free energy at 298.15 K (Hartree): -419.216483
Heat capacity at 298.15 K (cal/mol K): 33.699
Atomization energy at 0 K (kcal/mol): -1798.982334267
Atomization energy at 298.15 K (kcal/mol): -1810.207842768
Atomization enthalpy at 298.15 K (kcal/mol): -1820.876750786
Atomization free energy at 298.15 K (kcal/mol): -1670.419545365