Molecule SMILES: CCCC(C)(O)C1CN1
Rotational constants A, B, C (GHz): 2.96193, 0.90601, 0.82734
Dipole moment mu (Debye): 2.8755
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1553.797
Zero-point vibrational energy (Hartree): 0.21564
Internal energy at 0 K (Hartree): -405.530232
Internal energy at 298.15 K (Hartree): -405.51932
Enthalpy at 298.15 K (Hartree): -405.518375
Free energy at 298.15 K (Hartree): -405.566169
Heat capacity at 298.15 K (cal/mol K): 40.414
Atomization energy at 0 K (kcal/mol): -2165.0899101371
Atomization energy at 298.15 K (kcal/mol): -2179.5721903481
Atomization enthalpy at 298.15 K (kcal/mol): -2193.205450882
Atomization free energy at 298.15 K (kcal/mol): -2004.6502915441