Molecule SMILES: CCC1COC(=O)O1
Rotational constants A, B, C (GHz): 4.36444, 1.42362, 1.12978
Dipole moment mu (Debye): 5.2389
Isotropic polarizability alpha (Bohr^3): 61.05
HOMO energy (Hartree): -0.2892
LUMO energy (Hartree): 0.0429
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 1039.3848
Zero-point vibrational energy (Hartree): 0.131072
Internal energy at 0 K (Hartree): -420.937718
Internal energy at 298.15 K (Hartree): -420.93009
Enthalpy at 298.15 K (Hartree): -420.929146
Free energy at 298.15 K (Hartree): -420.970378
Heat capacity at 298.15 K (cal/mol K): 27.059
Atomization energy at 0 K (kcal/mol): -1573.7530389331
Atomization energy at 298.15 K (kcal/mol): -1583.18638173
Atomization enthalpy at 298.15 K (kcal/mol): -1592.0769292421
Atomization free energy at 298.15 K (kcal/mol): -1466.978617529