Molecule SMILES: CCC1COC2CC2O1
Rotational constants A, B, C (GHz): 3.37408, 1.1744, 0.96476
Dipole moment mu (Debye): 0.4859
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1286.7821
Zero-point vibrational energy (Hartree): 0.182724
Internal energy at 0 K (Hartree): -424.2044
Internal energy at 298.15 K (Hartree): -424.195719
Enthalpy at 298.15 K (Hartree): -424.194775
Free energy at 298.15 K (Hartree): -424.237823
Heat capacity at 298.15 K (cal/mol K): 33.347
Atomization energy at 0 K (kcal/mol): -1973.2409560581
Atomization energy at 298.15 K (kcal/mol): -1986.457550616
Atomization enthalpy at 298.15 K (kcal/mol): -1998.312450644
Atomization free energy at 298.15 K (kcal/mol): -1831.332305744