Molecule SMILES: c1nnnn1CCC=O
Rotational constants A, B, C (GHz): 6.51887, 0.7219, 0.68753
Dipole moment mu (Debye): 3.6121
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1538.8524
Zero-point vibrational energy (Hartree): 0.112528
Internal energy at 0 K (Hartree): -450.10965
Internal energy at 298.15 K (Hartree): -450.101399
Enthalpy at 298.15 K (Hartree): -450.100455
Free energy at 298.15 K (Hartree): -450.144871
Heat capacity at 298.15 K (cal/mol K): 27.648
Atomization energy at 0 K (kcal/mol): -1456.386265609
Atomization energy at 298.15 K (kcal/mol): -1464.539490046
Atomization enthalpy at 298.15 K (kcal/mol): -1472.836414044
Atomization free energy at 298.15 K (kcal/mol): -1354.742357789