Molecule SMILES: COCC1CCC2OC12
Rotational constants A, B, C (GHz): 4.00854, 0.92161, 0.82528
Dipole moment mu (Debye): 1.1183
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0924
HOMO-LUMO gap (Hartree): 0.3443
Electronic spatial extent r2 (Bohr^2): 1455.1945
Zero-point vibrational energy (Hartree): 0.182855
Internal energy at 0 K (Hartree): -424.211367
Internal energy at 298.15 K (Hartree): -424.202487
Enthalpy at 298.15 K (Hartree): -424.201543
Free energy at 298.15 K (Hartree): -424.245579
Heat capacity at 298.15 K (cal/mol K): 32.88
Atomization energy at 0 K (kcal/mol): -1977.6128112611
Atomization energy at 298.15 K (kcal/mol): -1990.7045315281
Atomization enthalpy at 298.15 K (kcal/mol): -2002.559431556
Atomization free energy at 298.15 K (kcal/mol): -1836.1992655481