Molecule SMILES: CCC12OC1CC2CO
Rotational constants A, B, C (GHz): 2.29452, 1.29266, 0.96229
Dipole moment mu (Debye): 1.0519
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1302.6674
Zero-point vibrational energy (Hartree): 0.180966
Internal energy at 0 K (Hartree): -424.189574
Internal energy at 298.15 K (Hartree): -424.179937
Enthalpy at 298.15 K (Hartree): -424.178993
Free energy at 298.15 K (Hartree): -424.224315
Heat capacity at 298.15 K (cal/mol K): 35.577
Atomization energy at 0 K (kcal/mol): -1963.9375076241
Atomization energy at 298.15 K (kcal/mol): -1976.554203578
Atomization enthalpy at 298.15 K (kcal/mol): -1988.409103606
Atomization free energy at 298.15 K (kcal/mol): -1822.855914172