Molecule SMILES: CC1C(C)(O)C11CCC1
Rotational constants A, B, C (GHz): 2.11982, 1.43197, 1.19447
Dipole moment mu (Debye): 1.2309
Isotropic polarizability alpha (Bohr^3): 86.6
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1223.0644
Zero-point vibrational energy (Hartree): 0.20384
Internal energy at 0 K (Hartree): -388.272571
Internal energy at 298.15 K (Hartree): -388.262441
Enthalpy at 298.15 K (Hartree): -388.261497
Free energy at 298.15 K (Hartree): -388.30709
Heat capacity at 298.15 K (cal/mol K): 38.413
Atomization energy at 0 K (kcal/mol): -2152.3521049461
Atomization energy at 298.15 K (kcal/mol): -2166.4371719601
Atomization enthalpy at 298.15 K (kcal/mol): -2179.478063998
Atomization free energy at 298.15 K (kcal/mol): -1998.0162663961