Molecule SMILES: C1OC23C1C1C2CCC31
Rotational constants A, B, C (GHz): 3.75449, 1.55556, 1.47929
Dipole moment mu (Debye): 1.6468
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 962.3482
Zero-point vibrational energy (Hartree): 0.161548
Internal energy at 0 K (Hartree): -385.768201
Internal energy at 298.15 K (Hartree): -385.761737
Enthalpy at 298.15 K (Hartree): -385.760793
Free energy at 298.15 K (Hartree): -385.798627
Heat capacity at 298.15 K (cal/mol K): 27.758
Atomization energy at 0 K (kcal/mol): -1836.540630444
Atomization energy at 298.15 K (kcal/mol): -1849.371934476
Atomization enthalpy at 298.15 K (kcal/mol): -1860.040842494
Atomization free energy at 298.15 K (kcal/mol): -1706.3783211011