Molecule SMILES: COCCOCC1CC1
Rotational constants A, B, C (GHz): 7.46664, 0.47468, 0.46188
Dipole moment mu (Debye): 0.2443
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 2426.8833
Zero-point vibrational energy (Hartree): 0.203619
Internal energy at 0 K (Hartree): -425.388122
Internal energy at 298.15 K (Hartree): -425.377262
Enthalpy at 298.15 K (Hartree): -425.376318
Free energy at 298.15 K (Hartree): -425.425914
Heat capacity at 298.15 K (cal/mol K): 37.378
Atomization energy at 0 K (kcal/mol): -2088.1855446421
Atomization energy at 298.15 K (kcal/mol): -2101.811902577
Atomization enthalpy at 298.15 K (kcal/mol): -2114.852794615
Atomization free energy at 298.15 K (kcal/mol): -1935.647519377