Molecule SMILES: O=CC12C3CCC1CN23
Rotational constants A, B, C (GHz): 2.92233, 1.45853, 1.40179
Dipole moment mu (Debye): 3.0606
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1014.1304
Zero-point vibrational energy (Hartree): 0.149531
Internal energy at 0 K (Hartree): -401.926617
Internal energy at 298.15 K (Hartree): -401.919368
Enthalpy at 298.15 K (Hartree): -401.918424
Free energy at 298.15 K (Hartree): -401.958415
Heat capacity at 298.15 K (cal/mol K): 28.425
Atomization energy at 0 K (kcal/mol): -1787.3439248441
Atomization energy at 298.15 K (kcal/mol): -1798.7934540581
Atomization enthalpy at 298.15 K (kcal/mol): -1808.869366071
Atomization free energy at 298.15 K (kcal/mol): -1664.419931816