Molecule SMILES: O=COC1COC2CC12
Rotational constants A, B, C (GHz): 4.21529, 0.97743, 0.8747
Dipole moment mu (Debye): 3.205
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1297.1889
Zero-point vibrational energy (Hartree): 0.136123
Internal energy at 0 K (Hartree): -458.964511
Internal energy at 298.15 K (Hartree): -458.956568
Enthalpy at 298.15 K (Hartree): -458.955624
Free energy at 298.15 K (Hartree): -458.998145
Heat capacity at 298.15 K (cal/mol K): 29.111
Atomization energy at 0 K (kcal/mol): -1686.7178366221
Atomization energy at 298.15 K (kcal/mol): -1696.8426943371
Atomization enthalpy at 298.15 K (kcal/mol): -1706.325610345
Atomization free energy at 298.15 K (kcal/mol): -1571.4274905791