Molecule SMILES: COC1CCC=CC=C1
Rotational constants A, B, C (GHz): 3.01577, 1.15967, 0.90674
Dipole moment mu (Debye): 0.8752
Isotropic polarizability alpha (Bohr^3): 88.56
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1339.1366
Zero-point vibrational energy (Hartree): 0.183526
Internal energy at 0 K (Hartree): -387.092365
Internal energy at 298.15 K (Hartree): -387.083546
Enthalpy at 298.15 K (Hartree): -387.082602
Free energy at 298.15 K (Hartree): -387.126116
Heat capacity at 298.15 K (cal/mol K): 33.55
Atomization energy at 0 K (kcal/mol): -2039.613838006
Atomization energy at 298.15 K (kcal/mol): -2052.744463831
Atomization enthalpy at 298.15 K (kcal/mol): -2064.599363859
Atomization free energy at 298.15 K (kcal/mol): -1898.1670343161