Molecule SMILES: CC1C2C3C(C2C=O)N13
Rotational constants A, B, C (GHz): 3.38348, 1.26539, 1.08982
Dipole moment mu (Debye): 2.2937
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1137.1944
Zero-point vibrational energy (Hartree): 0.147445
Internal energy at 0 K (Hartree): -401.888701
Internal energy at 298.15 K (Hartree): -401.880918
Enthalpy at 298.15 K (Hartree): -401.879974
Free energy at 298.15 K (Hartree): -401.921151
Heat capacity at 298.15 K (cal/mol K): 29.86
Atomization energy at 0 K (kcal/mol): -1763.5512936001
Atomization energy at 298.15 K (kcal/mol): -1774.6657330081
Atomization enthalpy at 298.15 K (kcal/mol): -1784.741645021
Atomization free energy at 298.15 K (kcal/mol): -1641.0364364401