Molecule SMILES: CC(=O)C1=CNCC1
Rotational constants A, B, C (GHz): 4.40386, 1.45872, 1.12318
Dipole moment mu (Debye): 4.3721
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 1044.1559
Zero-point vibrational energy (Hartree): 0.142902
Internal energy at 0 K (Hartree): -363.898487
Internal energy at 298.15 K (Hartree): -363.890498
Enthalpy at 298.15 K (Hartree): -363.889554
Free energy at 298.15 K (Hartree): -363.931095
Heat capacity at 298.15 K (cal/mol K): 29.007
Atomization energy at 0 K (kcal/mol): -1673.540147622
Atomization energy at 298.15 K (kcal/mol): -1683.636139923
Atomization enthalpy at 298.15 K (kcal/mol): -1693.11968344
Atomization free energy at 298.15 K (kcal/mol): -1560.2515552891