Molecule SMILES: CCC12OC3C1CC23O
Rotational constants A, B, C (GHz): 2.73689, 1.39116, 1.33094
Dipole moment mu (Debye): 2.4083
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1088.8053
Zero-point vibrational energy (Hartree): 0.15737
Internal energy at 0 K (Hartree): -422.940694
Internal energy at 298.15 K (Hartree): -422.932144
Enthalpy at 298.15 K (Hartree): -422.9312
Free energy at 298.15 K (Hartree): -422.973738
Heat capacity at 298.15 K (cal/mol K): 32.918
Atomization energy at 0 K (kcal/mol): -1808.1056876181
Atomization energy at 298.15 K (kcal/mol): -1819.627380367
Atomization enthalpy at 298.15 K (kcal/mol): -1830.296288385
Atomization free energy at 298.15 K (kcal/mol): -1679.3301731651