Molecule SMILES: CCC1C2OC2(C)C1O
Rotational constants A, B, C (GHz): 3.21751, 1.18082, 1.02242
Dipole moment mu (Debye): 1.9072
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1269.0717
Zero-point vibrational energy (Hartree): 0.180837
Internal energy at 0 K (Hartree): -424.200542
Internal energy at 298.15 K (Hartree): -424.191042
Enthalpy at 298.15 K (Hartree): -424.190098
Free energy at 298.15 K (Hartree): -424.234543
Heat capacity at 298.15 K (cal/mol K): 35.911
Atomization energy at 0 K (kcal/mol): -1970.8200263361
Atomization energy at 298.15 K (kcal/mol): -1983.522691023
Atomization enthalpy at 298.15 K (kcal/mol): -1995.377591051
Atomization free energy at 298.15 K (kcal/mol): -1829.274076224