Molecule SMILES: O=CC1C2CN3CC3C12
Rotational constants A, B, C (GHz): 2.6365, 1.68496, 1.45174
Dipole moment mu (Debye): 3.1442
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 971.7435
Zero-point vibrational energy (Hartree): 0.149088
Internal energy at 0 K (Hartree): -401.907917
Internal energy at 298.15 K (Hartree): -401.900398
Enthalpy at 298.15 K (Hartree): -401.899454
Free energy at 298.15 K (Hartree): -401.94032
Heat capacity at 298.15 K (cal/mol K): 28.943
Atomization energy at 0 K (kcal/mol): -1775.6095065441
Atomization energy at 298.15 K (kcal/mol): -1786.889608328
Atomization enthalpy at 298.15 K (kcal/mol): -1796.965520341
Atomization free energy at 298.15 K (kcal/mol): -1653.065156461