Molecule SMILES: OC1CC2(O)C3CC3C12
Rotational constants A, B, C (GHz): 2.44302, 1.79932, 1.31973
Dipole moment mu (Debye): 2.0993
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1008.9891
Zero-point vibrational energy (Hartree): 0.158775
Internal energy at 0 K (Hartree): -422.959912
Internal energy at 298.15 K (Hartree): -422.951924
Enthalpy at 298.15 K (Hartree): -422.95098
Free energy at 298.15 K (Hartree): -422.991717
Heat capacity at 298.15 K (cal/mol K): 32.675
Atomization energy at 0 K (kcal/mol): -1820.16515558
Atomization energy at 298.15 K (kcal/mol): -1832.0395083871
Atomization enthalpy at 298.15 K (kcal/mol): -1842.708416405
Atomization free energy at 298.15 K (kcal/mol): -1690.6121574761