Molecule SMILES: CN1C2C=CC(=O)C12
Rotational constants A, B, C (GHz): 3.27609, 2.16233, 1.79682
Dipole moment mu (Debye): 3.0625
Isotropic polarizability alpha (Bohr^3): 66.59
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.067
HOMO-LUMO gap (Hartree): 0.1659
Electronic spatial extent r2 (Bohr^2): 781.9746
Zero-point vibrational energy (Hartree): 0.119479
Internal energy at 0 K (Hartree): -362.650731
Internal energy at 298.15 K (Hartree): -362.643975
Enthalpy at 298.15 K (Hartree): -362.643031
Free energy at 298.15 K (Hartree): -362.681484
Heat capacity at 298.15 K (cal/mol K): 25.844
Atomization energy at 0 K (kcal/mol): -1518.413647732
Atomization energy at 298.15 K (kcal/mol): -1527.5062531421
Atomization enthalpy at 298.15 K (kcal/mol): -1535.803804649
Atomization free energy at 298.15 K (kcal/mol): -1417.331987976