Molecule SMILES: O=CC12CCN1CC=C2
Rotational constants A, B, C (GHz): 2.72375, 1.58999, 1.28212
Dipole moment mu (Debye): 3.2025
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1032.3142
Zero-point vibrational energy (Hartree): 0.148324
Internal energy at 0 K (Hartree): -401.939157
Internal energy at 298.15 K (Hartree): -401.931377
Enthalpy at 298.15 K (Hartree): -401.930433
Free energy at 298.15 K (Hartree): -401.971857
Heat capacity at 298.15 K (cal/mol K): 29.55
Atomization energy at 0 K (kcal/mol): -1795.2128877041
Atomization energy at 298.15 K (kcal/mol): -1806.329209639
Atomization enthalpy at 298.15 K (kcal/mol): -1816.405121652
Atomization free energy at 298.15 K (kcal/mol): -1672.8549077941