Molecule SMILES: O=CCC1(CC1)C1CO1
Rotational constants A, B, C (GHz): 3.57823, 0.99446, 0.90273
Dipole moment mu (Debye): 2.1081
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1317.6916
Zero-point vibrational energy (Hartree): 0.15724
Internal energy at 0 K (Hartree): -422.993244
Internal energy at 298.15 K (Hartree): -422.984134
Enthalpy at 298.15 K (Hartree): -422.98319
Free energy at 298.15 K (Hartree): -423.028362
Heat capacity at 298.15 K (cal/mol K): 32.953
Atomization energy at 0 K (kcal/mol): -1841.0812855681
Atomization energy at 298.15 K (kcal/mol): -1852.2515732771
Atomization enthalpy at 298.15 K (kcal/mol): -1862.920481295
Atomization free energy at 298.15 K (kcal/mol): -1713.6072247811