Molecule SMILES: CCC(C)CN(C)C=O
Rotational constants A, B, C (GHz): 3.25532, 0.73247, 0.68688
Dipole moment mu (Debye): 3.9381
Isotropic polarizability alpha (Bohr^3): 87.71
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1777.7361
Zero-point vibrational energy (Hartree): 0.215524
Internal energy at 0 K (Hartree): -405.583191
Internal energy at 298.15 K (Hartree): -405.571824
Enthalpy at 298.15 K (Hartree): -405.57088
Free energy at 298.15 K (Hartree): -405.620531
Heat capacity at 298.15 K (cal/mol K): 40.13
Atomization energy at 0 K (kcal/mol): -2198.322159268
Atomization energy at 298.15 K (kcal/mol): -2212.5189228841
Atomization enthalpy at 298.15 K (kcal/mol): -2226.152810927
Atomization free energy at 298.15 K (kcal/mol): -2038.7629358021