Molecule SMILES: CC1=C(CCN1)C(=O)C
Rotational constants A, B, C (GHz): 2.46082, 1.42218, 0.92538
Dipole moment mu (Debye): 4.1909
Isotropic polarizability alpha (Bohr^3): 87.09
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 1277.764
Zero-point vibrational energy (Hartree): 0.170555
Internal energy at 0 K (Hartree): -403.197741
Internal energy at 298.15 K (Hartree): -403.188162
Enthalpy at 298.15 K (Hartree): -403.187218
Free energy at 298.15 K (Hartree): -403.232317
Heat capacity at 298.15 K (cal/mol K): 34.862
Atomization energy at 0 K (kcal/mol): -1957.1340550461
Atomization energy at 298.15 K (kcal/mol): -1968.898593778
Atomization enthalpy at 298.15 K (kcal/mol): -1980.160497801
Atomization free energy at 298.15 K (kcal/mol): -1822.5823202481