Molecule SMILES: OC1C(O)C23CC(C2)C13
Rotational constants A, B, C (GHz): 2.88792, 1.56642, 1.34375
Dipole moment mu (Debye): 2.4312
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1014.6577
Zero-point vibrational energy (Hartree): 0.15966
Internal energy at 0 K (Hartree): -422.898839
Internal energy at 298.15 K (Hartree): -422.891054
Enthalpy at 298.15 K (Hartree): -422.89011
Free energy at 298.15 K (Hartree): -422.930629
Heat capacity at 298.15 K (cal/mol K): 31.571
Atomization energy at 0 K (kcal/mol): -1781.8412984231
Atomization energy at 298.15 K (kcal/mol): -1793.843035557
Atomization enthalpy at 298.15 K (kcal/mol): -1804.511943575
Atomization free energy at 298.15 K (kcal/mol): -1652.278887684