Molecule SMILES: CN1C2CC1C2(O)C=O
Rotational constants A, B, C (GHz): 3.11171, 1.42737, 1.10661
Dipole moment mu (Debye): 1.5146
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.1636
Electronic spatial extent r2 (Bohr^2): 1102.4072
Zero-point vibrational energy (Hartree): 0.145872
Internal energy at 0 K (Hartree): -439.001379
Internal energy at 298.15 K (Hartree): -438.992977
Enthalpy at 298.15 K (Hartree): -438.992033
Free energy at 298.15 K (Hartree): -439.034408
Heat capacity at 298.15 K (cal/mol K): 32.259
Atomization energy at 0 K (kcal/mol): -1697.581899939
Atomization energy at 298.15 K (kcal/mol): -1708.3072837671
Atomization enthalpy at 298.15 K (kcal/mol): -1718.38319578
Atomization free energy at 298.15 K (kcal/mol): -1575.174346818