Molecule SMILES: OC1C2C3(CC3)CC12O
Rotational constants A, B, C (GHz): 2.65557, 1.463, 1.14444
Dipole moment mu (Debye): 2.9898
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1115.7134
Zero-point vibrational energy (Hartree): 0.157769
Internal energy at 0 K (Hartree): -422.968653
Internal energy at 298.15 K (Hartree): -422.959874
Enthalpy at 298.15 K (Hartree): -422.95893
Free energy at 298.15 K (Hartree): -423.001796
Heat capacity at 298.15 K (cal/mol K): 34.081
Atomization energy at 0 K (kcal/mol): -1825.6502117491
Atomization energy at 298.15 K (kcal/mol): -1837.028204937
Atomization enthalpy at 298.15 K (kcal/mol): -1847.697112955
Atomization free energy at 298.15 K (kcal/mol): -1696.9368206871