Molecule SMILES: OC12COCC3C1CC23
Rotational constants A, B, C (GHz): 2.74023, 1.94137, 1.35458
Dipole moment mu (Debye): 0.5391
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 965.1167
Zero-point vibrational energy (Hartree): 0.161419
Internal energy at 0 K (Hartree): -422.976771
Internal energy at 298.15 K (Hartree): -422.969702
Enthalpy at 298.15 K (Hartree): -422.968758
Free energy at 298.15 K (Hartree): -423.007749
Heat capacity at 298.15 K (cal/mol K): 29.46
Atomization energy at 0 K (kcal/mol): -1830.744329811
Atomization energy at 298.15 K (kcal/mol): -1843.195363389
Atomization enthalpy at 298.15 K (kcal/mol): -1853.864271407
Atomization free energy at 298.15 K (kcal/mol): -1700.672381764