Molecule SMILES: CC12CC(C3OC13)C2O
Rotational constants A, B, C (GHz): 2.24673, 1.91882, 1.55036
Dipole moment mu (Debye): 2.6406
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 963.071
Zero-point vibrational energy (Hartree): 0.159511
Internal energy at 0 K (Hartree): -422.979813
Internal energy at 298.15 K (Hartree): -422.972063
Enthalpy at 298.15 K (Hartree): -422.971118
Free energy at 298.15 K (Hartree): -423.011423
Heat capacity at 298.15 K (cal/mol K): 31.509
Atomization energy at 0 K (kcal/mol): -1832.653212189
Atomization energy at 298.15 K (kcal/mol): -1844.6769121381
Atomization enthalpy at 298.15 K (kcal/mol): -1855.345192647
Atomization free energy at 298.15 K (kcal/mol): -1702.97784983