Molecule SMILES: CC(C)CCN(C)C=O
Rotational constants A, B, C (GHz): 3.48213, 0.65514, 0.59916
Dipole moment mu (Debye): 4.0247
Isotropic polarizability alpha (Bohr^3): 88.3
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1950.5816
Zero-point vibrational energy (Hartree): 0.215447
Internal energy at 0 K (Hartree): -405.58553
Internal energy at 298.15 K (Hartree): -405.574148
Enthalpy at 298.15 K (Hartree): -405.573203
Free energy at 298.15 K (Hartree): -405.623439
Heat capacity at 298.15 K (cal/mol K): 40.077
Atomization energy at 0 K (kcal/mol): -2199.789902819
Atomization energy at 298.15 K (kcal/mol): -2213.9772538
Atomization enthalpy at 298.15 K (kcal/mol): -2227.610514334
Atomization free energy at 298.15 K (kcal/mol): -2040.5877319741