Molecule SMILES: COC1C=CCC11CN1
Rotational constants A, B, C (GHz): 2.30224, 1.60687, 1.0565
Dipole moment mu (Debye): 1.9363
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1181.5324
Zero-point vibrational energy (Hartree): 0.171362
Internal energy at 0 K (Hartree): -403.117005
Internal energy at 298.15 K (Hartree): -403.108342
Enthalpy at 298.15 K (Hartree): -403.107398
Free energy at 298.15 K (Hartree): -403.150925
Heat capacity at 298.15 K (cal/mol K): 32.661
Atomization energy at 0 K (kcal/mol): -1906.4714884221
Atomization energy at 298.15 K (kcal/mol): -1918.8108253981
Atomization enthalpy at 298.15 K (kcal/mol): -1930.072729421
Atomization free energy at 298.15 K (kcal/mol): -1771.50810772