Molecule SMILES: CC12OC1CCCC2O
Rotational constants A, B, C (GHz): 2.23781, 1.73128, 1.18835
Dipole moment mu (Debye): 1.8423
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3397
Electronic spatial extent r2 (Bohr^2): 1117.0238
Zero-point vibrational energy (Hartree): 0.183212
Internal energy at 0 K (Hartree): -424.235572
Internal energy at 298.15 K (Hartree): -424.226892
Enthalpy at 298.15 K (Hartree): -424.225948
Free energy at 298.15 K (Hartree): -424.268406
Heat capacity at 298.15 K (cal/mol K): 34.231
Atomization energy at 0 K (kcal/mol): -1992.8016666061
Atomization energy at 298.15 K (kcal/mol): -2006.0188886731
Atomization enthalpy at 298.15 K (kcal/mol): -2017.873788701
Atomization free energy at 298.15 K (kcal/mol): -1850.5234134911