Molecule SMILES: CC(C)Oc1cnco1
Rotational constants A, B, C (GHz): 4.2249, 0.96294, 0.92411
Dipole moment mu (Debye): 2.9197
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1334.9107
Zero-point vibrational energy (Hartree): 0.146907
Internal energy at 0 K (Hartree): -439.115616
Internal energy at 298.15 K (Hartree): -439.106801
Enthalpy at 298.15 K (Hartree): -439.105857
Free energy at 298.15 K (Hartree): -439.150352
Heat capacity at 298.15 K (cal/mol K): 31.913
Atomization energy at 0 K (kcal/mol): -1769.2666455721
Atomization energy at 298.15 K (kcal/mol): -1779.732868183
Atomization enthalpy at 298.15 K (kcal/mol): -1789.808780196
Atomization free energy at 298.15 K (kcal/mol): -1647.930250314