Molecule SMILES: CC(=O)C1=CNCCC1
Rotational constants A, B, C (GHz): 3.29498, 1.13601, 0.87372
Dipole moment mu (Debye): 4.6387
Isotropic polarizability alpha (Bohr^3): 86.19
HOMO energy (Hartree): -0.1956
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 1337.1863
Zero-point vibrational energy (Hartree): 0.172242
Internal energy at 0 K (Hartree): -403.196489
Internal energy at 298.15 K (Hartree): -403.187468
Enthalpy at 298.15 K (Hartree): -403.186524
Free energy at 298.15 K (Hartree): -403.230344
Heat capacity at 298.15 K (cal/mol K): 33.735
Atomization energy at 0 K (kcal/mol): -1956.348413778
Atomization energy at 298.15 K (kcal/mol): -1968.463102532
Atomization enthalpy at 298.15 K (kcal/mol): -1979.725006555
Atomization free energy at 298.15 K (kcal/mol): -1821.344244991