Molecule SMILES: O=CC1C2CC3C2OC13
Rotational constants A, B, C (GHz): 3.49958, 1.54596, 1.32156
Dipole moment mu (Debye): 1.2163
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 965.1676
Zero-point vibrational energy (Hartree): 0.137218
Internal energy at 0 K (Hartree): -421.782905
Internal energy at 298.15 K (Hartree): -421.776179
Enthalpy at 298.15 K (Hartree): -421.775235
Free energy at 298.15 K (Hartree): -421.814321
Heat capacity at 298.15 K (cal/mol K): 26.788
Atomization energy at 0 K (kcal/mol): -1709.4342899311
Atomization energy at 298.15 K (kcal/mol): -1720.3234536081
Atomization enthalpy at 298.15 K (kcal/mol): -1729.806369616
Atomization free energy at 298.15 K (kcal/mol): -1593.008152598