Molecule SMILES: CC1COCC11CC1O
Rotational constants A, B, C (GHz): 2.41798, 1.35589, 1.22519
Dipole moment mu (Debye): 2.4548
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1155.6445
Zero-point vibrational energy (Hartree): 0.182346
Internal energy at 0 K (Hartree): -424.211177
Internal energy at 298.15 K (Hartree): -424.202075
Enthalpy at 298.15 K (Hartree): -424.201131
Free energy at 298.15 K (Hartree): -424.245064
Heat capacity at 298.15 K (cal/mol K): 34.569
Atomization energy at 0 K (kcal/mol): -1977.4935845511
Atomization energy at 298.15 K (kcal/mol): -1990.44599782
Atomization enthalpy at 298.15 K (kcal/mol): -2002.300897848
Atomization free energy at 298.15 K (kcal/mol): -1835.876098413