Molecule SMILES: c1cnn(n1)CC=O
Rotational constants A, B, C (GHz): 6.83382, 1.22084, 1.12737
Dipole moment mu (Debye): 2.1963
Isotropic polarizability alpha (Bohr^3): 60.57
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1001.6166
Zero-point vibrational energy (Hartree): 0.096212
Internal energy at 0 K (Hartree): -394.78658
Internal energy at 298.15 K (Hartree): -394.779486
Enthalpy at 298.15 K (Hartree): -394.778541
Free energy at 298.15 K (Hartree): -394.820695
Heat capacity at 298.15 K (cal/mol K): 23.658
Atomization energy at 0 K (kcal/mol): -1306.451775185
Atomization energy at 298.15 K (kcal/mol): -1313.553922047
Atomization enthalpy at 298.15 K (kcal/mol): -1320.664854035
Atomization free energy at 298.15 K (kcal/mol): -1220.2345486211