Molecule SMILES: O=CCOC12CC1CC2
Rotational constants A, B, C (GHz): 5.22115, 0.76363, 0.72936
Dipole moment mu (Debye): 2.6848
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1563.1389
Zero-point vibrational energy (Hartree): 0.156961
Internal energy at 0 K (Hartree): -422.989467
Internal energy at 298.15 K (Hartree): -422.980446
Enthalpy at 298.15 K (Hartree): -422.979502
Free energy at 298.15 K (Hartree): -423.024705
Heat capacity at 298.15 K (cal/mol K): 32.448
Atomization energy at 0 K (kcal/mol): -1838.711184075
Atomization energy at 298.15 K (kcal/mol): -1849.937320085
Atomization enthalpy at 298.15 K (kcal/mol): -1860.606228103
Atomization free energy at 298.15 K (kcal/mol): -1711.312424368