Molecule SMILES: O=C1C2(CC2)CC11CN1
Rotational constants A, B, C (GHz): 3.34452, 1.27733, 1.08169
Dipole moment mu (Debye): 2.0695
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1155.2558
Zero-point vibrational energy (Hartree): 0.147721
Internal energy at 0 K (Hartree): -401.917715
Internal energy at 298.15 K (Hartree): -401.909526
Enthalpy at 298.15 K (Hartree): -401.908582
Free energy at 298.15 K (Hartree): -401.950691
Heat capacity at 298.15 K (cal/mol K): 31.057
Atomization energy at 0 K (kcal/mol): -1781.7578397261
Atomization energy at 298.15 K (kcal/mol): -1792.6175104801
Atomization enthalpy at 298.15 K (kcal/mol): -1802.693422493
Atomization free energy at 298.15 K (kcal/mol): -1659.5730523001