Molecule SMILES: OC1C2(CN2)CC11CO1
Rotational constants A, B, C (GHz): 3.16278, 1.30718, 1.09076
Dipole moment mu (Debye): 0.9738
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1132.7194
Zero-point vibrational energy (Hartree): 0.147009
Internal energy at 0 K (Hartree): -439.014434
Internal energy at 298.15 K (Hartree): -439.006174
Enthalpy at 298.15 K (Hartree): -439.00523
Free energy at 298.15 K (Hartree): -439.047292
Heat capacity at 298.15 K (cal/mol K): 31.861
Atomization energy at 0 K (kcal/mol): -1705.774029934
Atomization energy at 298.15 K (kcal/mol): -1716.58852004
Atomization enthalpy at 298.15 K (kcal/mol): -1726.664432053
Atomization free energy at 298.15 K (kcal/mol): -1583.259172774