Molecule SMILES: CC1COC(=O)CCO1
Rotational constants A, B, C (GHz): 3.09796, 1.25436, 0.9643
Dipole moment mu (Debye): 3.4122
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1226.265
Zero-point vibrational energy (Hartree): 0.159613
Internal energy at 0 K (Hartree): -460.200047
Internal energy at 298.15 K (Hartree): -460.191549
Enthalpy at 298.15 K (Hartree): -460.190605
Free energy at 298.15 K (Hartree): -460.233286
Heat capacity at 298.15 K (cal/mol K): 32.093
Atomization energy at 0 K (kcal/mol): -1834.1761765321
Atomization energy at 298.15 K (kcal/mol): -1845.7298722401
Atomization enthalpy at 298.15 K (kcal/mol): -1856.3987802581
Atomization free energy at 298.15 K (kcal/mol): -1705.2670026621