Molecule SMILES: COCCC1OC1(C)C
Rotational constants A, B, C (GHz): 4.69172, 0.62413, 0.5974
Dipole moment mu (Debye): 1.0782
Isotropic polarizability alpha (Bohr^3): 84.38
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.3433
Electronic spatial extent r2 (Bohr^2): 1975.303
Zero-point vibrational energy (Hartree): 0.202123
Internal energy at 0 K (Hartree): -425.408624
Internal energy at 298.15 K (Hartree): -425.397492
Enthalpy at 298.15 K (Hartree): -425.396547
Free energy at 298.15 K (Hartree): -425.445747
Heat capacity at 298.15 K (cal/mol K): 39.275
Atomization energy at 0 K (kcal/mol): -2101.05073416
Atomization energy at 298.15 K (kcal/mol): -2114.506409647
Atomization enthalpy at 298.15 K (kcal/mol): -2127.546674176
Atomization free energy at 298.15 K (kcal/mol): -1948.0929053741