Molecule SMILES: COC1(CCC1)C2CC2
Rotational constants A, B, C (GHz): 2.14046, 1.4839, 1.11761
Dipole moment mu (Debye): 1.1587
Isotropic polarizability alpha (Bohr^3): 85.83
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1235.7303
Zero-point vibrational energy (Hartree): 0.205132
Internal energy at 0 K (Hartree): -388.256098
Internal energy at 298.15 K (Hartree): -388.24654
Enthalpy at 298.15 K (Hartree): -388.245595
Free energy at 298.15 K (Hartree): -388.291464
Heat capacity at 298.15 K (cal/mol K): 36.155
Atomization energy at 0 K (kcal/mol): -2142.0151491891
Atomization energy at 298.15 K (kcal/mol): -2156.4591513511
Atomization enthalpy at 298.15 K (kcal/mol): -2169.49941588
Atomization free energy at 298.15 K (kcal/mol): -1988.2108107621