Molecule SMILES: CCOC1C2CCC1O2
Rotational constants A, B, C (GHz): 3.64452, 1.02541, 0.98468
Dipole moment mu (Debye): 1.8621
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1326.2469
Zero-point vibrational energy (Hartree): 0.183196
Internal energy at 0 K (Hartree): -424.203211
Internal energy at 298.15 K (Hartree): -424.194671
Enthalpy at 298.15 K (Hartree): -424.193727
Free energy at 298.15 K (Hartree): -424.237108
Heat capacity at 298.15 K (cal/mol K): 32.334
Atomization energy at 0 K (kcal/mol): -1972.4948478571
Atomization energy at 298.15 K (kcal/mol): -1985.7999211841
Atomization enthalpy at 298.15 K (kcal/mol): -1997.654821212
Atomization free energy at 298.15 K (kcal/mol): -1830.883636809