Molecule SMILES: CC1(O)CCC11CCC1
Rotational constants A, B, C (GHz): 2.492, 1.36202, 1.29871
Dipole moment mu (Debye): 1.3135
Isotropic polarizability alpha (Bohr^3): 85.26
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1164.4337
Zero-point vibrational energy (Hartree): 0.204911
Internal energy at 0 K (Hartree): -388.276426
Internal energy at 298.15 K (Hartree): -388.267082
Enthalpy at 298.15 K (Hartree): -388.266137
Free energy at 298.15 K (Hartree): -388.309876
Heat capacity at 298.15 K (cal/mol K): 36.893
Atomization energy at 0 K (kcal/mol): -2154.7711521411
Atomization energy at 298.15 K (kcal/mol): -2169.349441229
Atomization enthalpy at 298.15 K (kcal/mol): -2182.389705758
Atomization free energy at 298.15 K (kcal/mol): -1999.76450647