Molecule SMILES: CCC(C)C1NC1C=O
Rotational constants A, B, C (GHz): 2.90738, 0.85954, 0.76017
Dipole moment mu (Debye): 3.1924
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1591.9906
Zero-point vibrational energy (Hartree): 0.192158
Internal energy at 0 K (Hartree): -404.340481
Internal energy at 298.15 K (Hartree): -404.330071
Enthalpy at 298.15 K (Hartree): -404.329127
Free energy at 298.15 K (Hartree): -404.376622
Heat capacity at 298.15 K (cal/mol K): 37.479
Atomization energy at 0 K (kcal/mol): -2046.3620697921
Atomization energy at 298.15 K (kcal/mol): -2059.382254033
Atomization enthalpy at 298.15 K (kcal/mol): -2071.830150066
Atomization free energy at 298.15 K (kcal/mol): -1899.4214248071