Molecule SMILES: CCC12CC(O1)C21CO1
Rotational constants A, B, C (GHz): 2.93551, 1.33321, 1.15767
Dipole moment mu (Debye): 0.4935
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1147.4198
Zero-point vibrational energy (Hartree): 0.157487
Internal energy at 0 K (Hartree): -422.934936
Internal energy at 298.15 K (Hartree): -422.926492
Enthalpy at 298.15 K (Hartree): -422.925548
Free energy at 298.15 K (Hartree): -422.968079
Heat capacity at 298.15 K (cal/mol K): 32.274
Atomization energy at 0 K (kcal/mol): -1804.4924907961
Atomization energy at 298.15 K (kcal/mol): -1816.0806994991
Atomization enthalpy at 298.15 K (kcal/mol): -1826.749607517
Atomization free energy at 298.15 K (kcal/mol): -1675.779099734