Molecule SMILES: OC1CC2CC3C1C23O
Rotational constants A, B, C (GHz): 2.88436, 1.49099, 1.45622
Dipole moment mu (Debye): 2.4265
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 999.316
Zero-point vibrational energy (Hartree): 0.160432
Internal energy at 0 K (Hartree): -422.996185
Internal energy at 298.15 K (Hartree): -422.988462
Enthalpy at 298.15 K (Hartree): -422.987518
Free energy at 298.15 K (Hartree): -423.027821
Heat capacity at 298.15 K (cal/mol K): 31.519
Atomization energy at 0 K (kcal/mol): -1842.9267895371
Atomization energy at 298.15 K (kcal/mol): -1854.9674322291
Atomization enthalpy at 298.15 K (kcal/mol): -1865.636340247
Atomization free energy at 298.15 K (kcal/mol): -1713.2677424121