Molecule SMILES: CC12C3C1C1(O)C3OC21
Rotational constants A, B, C (GHz): 3.03895, 1.69215, 1.50461
Dipole moment mu (Debye): 0.5604
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 937.6957
Zero-point vibrational energy (Hartree): 0.135381
Internal energy at 0 K (Hartree): -421.742691
Internal energy at 298.15 K (Hartree): -421.735447
Enthalpy at 298.15 K (Hartree): -421.734503
Free energy at 298.15 K (Hartree): -421.773863
Heat capacity at 298.15 K (cal/mol K): 29.473
Atomization energy at 0 K (kcal/mol): -1684.199643005
Atomization energy at 298.15 K (kcal/mol): -1694.7637570201
Atomization enthalpy at 298.15 K (kcal/mol): -1704.2466730281
Atomization free energy at 298.15 K (kcal/mol): -1567.6203934761