Molecule SMILES: COC1C2CC2(C)C1C
Rotational constants A, B, C (GHz): 2.95465, 1.20332, 1.02651
Dipole moment mu (Debye): 1.1144
Isotropic polarizability alpha (Bohr^3): 86.5
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1299.2998
Zero-point vibrational energy (Hartree): 0.204114
Internal energy at 0 K (Hartree): -388.261434
Internal energy at 298.15 K (Hartree): -388.251397
Enthalpy at 298.15 K (Hartree): -388.250453
Free energy at 298.15 K (Hartree): -388.296029
Heat capacity at 298.15 K (cal/mol K): 37.442
Atomization energy at 0 K (kcal/mol): -2145.3635372131
Atomization energy at 298.15 K (kcal/mol): -2159.5069625641
Atomization enthalpy at 298.15 K (kcal/mol): -2172.547854602
Atomization free energy at 298.15 K (kcal/mol): -1991.075389347