Molecule SMILES: O=CC1=CCC2(CN2)C1
Rotational constants A, B, C (GHz): 3.82436, 1.04263, 0.88496
Dipole moment mu (Debye): 4.4429
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1303.2931
Zero-point vibrational energy (Hartree): 0.148046
Internal energy at 0 K (Hartree): -401.94891
Internal energy at 298.15 K (Hartree): -401.940808
Enthalpy at 298.15 K (Hartree): -401.939864
Free energy at 298.15 K (Hartree): -401.982213
Heat capacity at 298.15 K (cal/mol K): 30.546
Atomization energy at 0 K (kcal/mol): -1801.3329829811
Atomization energy at 298.15 K (kcal/mol): -1812.2472470181
Atomization enthalpy at 298.15 K (kcal/mol): -1822.323159031
Atomization free energy at 298.15 K (kcal/mol): -1679.3533909981