Molecule SMILES: OC12CC3(COC3C1)C2
Rotational constants A, B, C (GHz): 3.71918, 1.43296, 1.29485
Dipole moment mu (Debye): 1.9749
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1015.2429
Zero-point vibrational energy (Hartree): 0.16077
Internal energy at 0 K (Hartree): -422.958564
Internal energy at 298.15 K (Hartree): -422.951427
Enthalpy at 298.15 K (Hartree): -422.950483
Free energy at 298.15 K (Hartree): -422.989518
Heat capacity at 298.15 K (cal/mol K): 30.128
Atomization energy at 0 K (kcal/mol): -1819.3192734481
Atomization energy at 298.15 K (kcal/mol): -1831.7276364141
Atomization enthalpy at 298.15 K (kcal/mol): -1842.396544432
Atomization free energy at 298.15 K (kcal/mol): -1689.232265185