Molecule SMILES: c1cnn2c1C(=O)C=C2
Rotational constants A, B, C (GHz): 3.64982, 1.71764, 1.16798
Dipole moment mu (Debye): 1.5685
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0982
HOMO-LUMO gap (Hartree): 0.1464
Electronic spatial extent r2 (Bohr^2): 947.5309
Zero-point vibrational energy (Hartree): 0.092376
Internal energy at 0 K (Hartree): -415.644047
Internal energy at 298.15 K (Hartree): -415.637853
Enthalpy at 298.15 K (Hartree): -415.636909
Free energy at 298.15 K (Hartree): -415.674723
Heat capacity at 298.15 K (cal/mol K): 23.987
Atomization energy at 0 K (kcal/mol): -1462.109775198
Atomization energy at 298.15 K (kcal/mol): -1469.7779351781
Atomization enthalpy at 298.15 K (kcal/mol): -1476.888867166
Atomization free energy at 298.15 K (kcal/mol): -1371.601014583