Molecule SMILES: OC1C2CC(C2)C11CN1
Rotational constants A, B, C (GHz): 2.41613, 1.8266, 1.385
Dipole moment mu (Debye): 1.3996
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1007.2992
Zero-point vibrational energy (Hartree): 0.173564
Internal energy at 0 K (Hartree): -403.105577
Internal energy at 298.15 K (Hartree): -403.098063
Enthalpy at 298.15 K (Hartree): -403.097119
Free energy at 298.15 K (Hartree): -403.137122
Heat capacity at 298.15 K (cal/mol K): 31.034
Atomization energy at 0 K (kcal/mol): -1899.30031557
Atomization energy at 298.15 K (kcal/mol): -1912.3606603871
Atomization enthalpy at 298.15 K (kcal/mol): -1923.62256441
Atomization free energy at 298.15 K (kcal/mol): -1762.8466009931