Molecule SMILES: CCC(C)(O)C1CN1C
Rotational constants A, B, C (GHz): 2.98808, 1.03794, 0.96803
Dipole moment mu (Debye): 1.0471
Isotropic polarizability alpha (Bohr^3): 85.99
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1393.1082
Zero-point vibrational energy (Hartree): 0.214661
Internal energy at 0 K (Hartree): -405.514241
Internal energy at 298.15 K (Hartree): -405.503315
Enthalpy at 298.15 K (Hartree): -405.50237
Free energy at 298.15 K (Hartree): -405.54972
Heat capacity at 298.15 K (cal/mol K): 41.042
Atomization energy at 0 K (kcal/mol): -2155.0554137181
Atomization energy at 298.15 K (kcal/mol): -2169.528908803
Atomization enthalpy at 298.15 K (kcal/mol): -2183.162169337
Atomization free energy at 298.15 K (kcal/mol): -1994.328396003