Molecule SMILES: CC1C2C(C=O)N2C1C
Rotational constants A, B, C (GHz): 1.98331, 1.59265, 1.52287
Dipole moment mu (Debye): 2.2315
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1065.4285
Zero-point vibrational energy (Hartree): 0.169795
Internal energy at 0 K (Hartree): -403.104807
Internal energy at 298.15 K (Hartree): -403.095705
Enthalpy at 298.15 K (Hartree): -403.094761
Free energy at 298.15 K (Hartree): -403.138354
Heat capacity at 298.15 K (cal/mol K): 33.961
Atomization energy at 0 K (kcal/mol): -1898.8171336401
Atomization energy at 298.15 K (kcal/mol): -1910.8809941651
Atomization enthalpy at 298.15 K (kcal/mol): -1922.142898188
Atomization free energy at 298.15 K (kcal/mol): -1763.6196920811