Molecule SMILES: O=CC1CC=CC11CN1
Rotational constants A, B, C (GHz): 2.29394, 1.70452, 1.09501
Dipole moment mu (Debye): 2.3217
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1102.2513
Zero-point vibrational energy (Hartree): 0.147995
Internal energy at 0 K (Hartree): -401.939525
Internal energy at 298.15 K (Hartree): -401.931376
Enthalpy at 298.15 K (Hartree): -401.930432
Free energy at 298.15 K (Hartree): -401.973376
Heat capacity at 298.15 K (cal/mol K): 30.568
Atomization energy at 0 K (kcal/mol): -1795.4438110161
Atomization energy at 298.15 K (kcal/mol): -1806.32858213
Atomization enthalpy at 298.15 K (kcal/mol): -1816.404494143
Atomization free energy at 298.15 K (kcal/mol): -1673.808093965