Molecule SMILES: CCC(CC)NC=O
Rotational constants A, B, C (GHz): 2.00332, 1.74369, 1.06581
Dipole moment mu (Debye): 3.5936
Isotropic polarizability alpha (Bohr^3): 76.0
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1195.1449
Zero-point vibrational energy (Hartree): 0.18734
Internal energy at 0 K (Hartree): -366.304268
Internal energy at 298.15 K (Hartree): -366.294195
Enthalpy at 298.15 K (Hartree): -366.293251
Free energy at 298.15 K (Hartree): -366.340355
Heat capacity at 298.15 K (cal/mol K): 35.26
Atomization energy at 0 K (kcal/mol): -1927.486137323
Atomization energy at 298.15 K (kcal/mol): -1939.8286118441
Atomization enthalpy at 298.15 K (kcal/mol): -1951.684139381
Atomization free energy at 298.15 K (kcal/mol): -1789.6387252571