Molecule SMILES: CCC1CC=CC11CN1
Rotational constants A, B, C (GHz): 2.28032, 1.46841, 0.99235
Dipole moment mu (Debye): 1.7972
Isotropic polarizability alpha (Bohr^3): 87.72
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1267.8389
Zero-point vibrational energy (Hartree): 0.195404
Internal energy at 0 K (Hartree): -367.203231
Internal energy at 298.15 K (Hartree): -367.194437
Enthalpy at 298.15 K (Hartree): -367.193493
Free energy at 298.15 K (Hartree): -367.236658
Heat capacity at 298.15 K (cal/mol K): 34.336
Atomization energy at 0 K (kcal/mol): -2096.9123123051
Atomization energy at 298.15 K (kcal/mol): -2110.9471785991
Atomization enthalpy at 298.15 K (kcal/mol): -2123.395074632
Atomization free energy at 298.15 K (kcal/mol): -1948.524631566