Molecule SMILES: COC1(C)CC11CCC1
Rotational constants A, B, C (GHz): 2.8952, 1.18103, 1.04478
Dipole moment mu (Debye): 0.9508
Isotropic polarizability alpha (Bohr^3): 86.99
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1300.0501
Zero-point vibrational energy (Hartree): 0.203887
Internal energy at 0 K (Hartree): -388.259193
Internal energy at 298.15 K (Hartree): -388.24925
Enthalpy at 298.15 K (Hartree): -388.248306
Free energy at 298.15 K (Hartree): -388.293947
Heat capacity at 298.15 K (cal/mol K): 37.336
Atomization energy at 0 K (kcal/mol): -2143.957289544
Atomization energy at 298.15 K (kcal/mol): -2158.159700741
Atomization enthalpy at 298.15 K (kcal/mol): -2171.200592779
Atomization free energy at 298.15 K (kcal/mol): -1989.7689156091