Molecule SMILES: CN1CCc2c1cco2
Rotational constants A, B, C (GHz): 3.05411, 1.6308, 1.10029
Dipole moment mu (Debye): 1.15
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.1764
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1086.2837
Zero-point vibrational energy (Hartree): 0.150036
Internal energy at 0 K (Hartree): -401.959913
Internal energy at 298.15 K (Hartree): -401.952371
Enthalpy at 298.15 K (Hartree): -401.951427
Free energy at 298.15 K (Hartree): -401.991796
Heat capacity at 298.15 K (cal/mol K): 29.286
Atomization energy at 0 K (kcal/mol): -1808.237464508
Atomization energy at 298.15 K (kcal/mol): -1819.5031335851
Atomization enthalpy at 298.15 K (kcal/mol): -1829.579045598
Atomization free energy at 298.15 K (kcal/mol): -1685.3668097451