Molecule SMILES: C1OC23COCC2CC13
Rotational constants A, B, C (GHz): 3.12892, 1.6532, 1.34065
Dipole moment mu (Debye): 1.6035
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 993.3698
Zero-point vibrational energy (Hartree): 0.161519
Internal energy at 0 K (Hartree): -422.992841
Internal energy at 298.15 K (Hartree): -422.985759
Enthalpy at 298.15 K (Hartree): -422.984815
Free energy at 298.15 K (Hartree): -423.024301
Heat capacity at 298.15 K (cal/mol K): 28.421
Atomization energy at 0 K (kcal/mol): -1840.8283994411
Atomization energy at 298.15 K (kcal/mol): -1853.271275402
Atomization enthalpy at 298.15 K (kcal/mol): -1863.9401834201
Atomization free energy at 298.15 K (kcal/mol): -1711.058910732