Molecule SMILES: CCC12CC3C(O1)C23O
Rotational constants A, B, C (GHz): 2.8838, 1.38886, 1.24556
Dipole moment mu (Debye): 2.4361
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1103.0555
Zero-point vibrational energy (Hartree): 0.158039
Internal energy at 0 K (Hartree): -422.958797
Internal energy at 298.15 K (Hartree): -422.950363
Enthalpy at 298.15 K (Hartree): -422.949419
Free energy at 298.15 K (Hartree): -422.991762
Heat capacity at 298.15 K (cal/mol K): 32.738
Atomization energy at 0 K (kcal/mol): -1819.4654830451
Atomization energy at 298.15 K (kcal/mol): -1831.0599668381
Atomization enthalpy at 298.15 K (kcal/mol): -1841.728874856
Atomization free energy at 298.15 K (kcal/mol): -1690.6403953811