Molecule SMILES: O=C1CC2C3C(CN23)C1
Rotational constants A, B, C (GHz): 3.16464, 1.61437, 1.36326
Dipole moment mu (Debye): 2.2846
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 971.2302
Zero-point vibrational energy (Hartree): 0.150021
Internal energy at 0 K (Hartree): -401.932951
Internal energy at 298.15 K (Hartree): -401.926023
Enthalpy at 298.15 K (Hartree): -401.925079
Free energy at 298.15 K (Hartree): -401.964409
Heat capacity at 298.15 K (cal/mol K): 28.027
Atomization energy at 0 K (kcal/mol): -1791.3185668501
Atomization energy at 298.15 K (kcal/mol): -1802.969526453
Atomization enthalpy at 298.15 K (kcal/mol): -1813.045438466
Atomization free energy at 298.15 K (kcal/mol): -1668.181220762