Molecule SMILES: c1cnnccc1=O
Rotational constants A, B, C (GHz): 4.0546, 2.04327, 1.38606
Dipole moment mu (Debye): 1.4224
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.1177
HOMO-LUMO gap (Hartree): 0.128
Electronic spatial extent r2 (Bohr^2): 810.0106
Zero-point vibrational energy (Hartree): 0.084699
Internal energy at 0 K (Hartree): -377.495885
Internal energy at 298.15 K (Hartree): -377.489592
Enthalpy at 298.15 K (Hartree): -377.488648
Free energy at 298.15 K (Hartree): -377.52665
Heat capacity at 298.15 K (cal/mol K): 22.939
Atomization energy at 0 K (kcal/mol): -1272.984837688
Atomization energy at 298.15 K (kcal/mol): -1279.701694024
Atomization enthalpy at 298.15 K (kcal/mol): -1286.220257516
Atomization free energy at 298.15 K (kcal/mol): -1191.6590437791