Molecule SMILES: O=CC12CCC1(N2)C=O
Rotational constants A, B, C (GHz): 2.53641, 1.31984, 1.12954
Dipole moment mu (Debye): 3.1995
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0623
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1117.8198
Zero-point vibrational energy (Hartree): 0.122878
Internal energy at 0 K (Hartree): -437.865904
Internal energy at 298.15 K (Hartree): -437.857643
Enthalpy at 298.15 K (Hartree): -437.856699
Free energy at 298.15 K (Hartree): -437.899122
Heat capacity at 298.15 K (cal/mol K): 30.072
Atomization energy at 0 K (kcal/mol): -1612.9127380781
Atomization energy at 298.15 K (kcal/mol): -1621.9494951871
Atomization enthalpy at 298.15 K (kcal/mol): -1630.83941519
Atomization free energy at 298.15 K (kcal/mol): -1503.99474593