Molecule SMILES: CC(=O)N(C)CCCO
Rotational constants A, B, C (GHz): 3.12231, 0.7357, 0.65013
Dipole moment mu (Debye): 3.02
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1784.1747
Zero-point vibrational energy (Hartree): 0.191995
Internal energy at 0 K (Hartree): -441.511044
Internal energy at 298.15 K (Hartree): -441.499676
Enthalpy at 298.15 K (Hartree): -441.498732
Free energy at 298.15 K (Hartree): -441.548964
Heat capacity at 298.15 K (cal/mol K): 39.095
Atomization energy at 0 K (kcal/mol): -2016.7160345961
Atomization energy at 298.15 K (kcal/mol): -2029.1344377061
Atomization enthalpy at 298.15 K (kcal/mol): -2041.582333739
Atomization free energy at 298.15 K (kcal/mol): -1870.63570445