Molecule SMILES: CCC1(NC1(C)C)C=O
Rotational constants A, B, C (GHz): 2.20708, 1.35035, 1.00774
Dipole moment mu (Debye): 2.6069
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1297.1585
Zero-point vibrational energy (Hartree): 0.191315
Internal energy at 0 K (Hartree): -404.348529
Internal energy at 298.15 K (Hartree): -404.338002
Enthalpy at 298.15 K (Hartree): -404.337058
Free energy at 298.15 K (Hartree): -404.383788
Heat capacity at 298.15 K (cal/mol K): 38.727
Atomization energy at 0 K (kcal/mol): -2051.412262224
Atomization energy at 298.15 K (kcal/mol): -2064.3590279121
Atomization enthalpy at 298.15 K (kcal/mol): -2076.806923945
Atomization free energy at 298.15 K (kcal/mol): -1903.918154301