Molecule SMILES: CCC1(CO)NC1(C)C
Rotational constants A, B, C (GHz): 2.1589, 1.32756, 0.96546
Dipole moment mu (Debye): 2.9069
Isotropic polarizability alpha (Bohr^3): 86.54
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1354.0282
Zero-point vibrational energy (Hartree): 0.214893
Internal energy at 0 K (Hartree): -405.526494
Internal energy at 298.15 K (Hartree): -405.515236
Enthalpy at 298.15 K (Hartree): -405.514292
Free energy at 298.15 K (Hartree): -405.562786
Heat capacity at 298.15 K (cal/mol K): 41.398
Atomization energy at 0 K (kcal/mol): -2162.7442814951
Atomization energy at 298.15 K (kcal/mol): -2177.0094435921
Atomization enthalpy at 298.15 K (kcal/mol): -2190.643331635
Atomization free energy at 298.15 K (kcal/mol): -2002.5274285971