Molecule SMILES: CCC1(C)C2OC2C1O
Rotational constants A, B, C (GHz): 2.27968, 1.49911, 1.28408
Dipole moment mu (Debye): 1.8272
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1124.0281
Zero-point vibrational energy (Hartree): 0.180905
Internal energy at 0 K (Hartree): -424.191373
Internal energy at 298.15 K (Hartree): -424.182114
Enthalpy at 298.15 K (Hartree): -424.18117
Free energy at 298.15 K (Hartree): -424.224766
Heat capacity at 298.15 K (cal/mol K): 35.862
Atomization energy at 0 K (kcal/mol): -1965.0663963151
Atomization energy at 298.15 K (kcal/mol): -1977.9202906711
Atomization enthalpy at 298.15 K (kcal/mol): -1989.7751906991
Atomization free energy at 298.15 K (kcal/mol): -1823.138920731