Molecule SMILES: CC1C2C(CO)N=CN12
Rotational constants A, B, C (GHz): 2.89756, 1.30633, 1.16311
Dipole moment mu (Debye): 2.5332
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1131.7038
Zero-point vibrational energy (Hartree): 0.160752
Internal energy at 0 K (Hartree): -419.183194
Internal energy at 298.15 K (Hartree): -419.174918
Enthalpy at 298.15 K (Hartree): -419.173974
Free energy at 298.15 K (Hartree): -419.215978
Heat capacity at 298.15 K (cal/mol K): 31.705
Atomization energy at 0 K (kcal/mol): -1799.4015102791
Atomization energy at 298.15 K (kcal/mol): -1811.094512985
Atomization enthalpy at 298.15 K (kcal/mol): -1821.763421003
Atomization free energy at 298.15 K (kcal/mol): -1670.1026533201