Molecule SMILES: CCC1(O)CCC1(C)O
Rotational constants A, B, C (GHz): 2.35739, 1.24816, 1.21809
Dipole moment mu (Debye): 2.6024
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1233.338
Zero-point vibrational energy (Hartree): 0.20316
Internal energy at 0 K (Hartree): -425.428329
Internal energy at 298.15 K (Hartree): -425.417991
Enthalpy at 298.15 K (Hartree): -425.417047
Free energy at 298.15 K (Hartree): -425.462676
Heat capacity at 298.15 K (cal/mol K): 40.102
Atomization energy at 0 K (kcal/mol): -2113.4157990051
Atomization energy at 298.15 K (kcal/mol): -2127.369716638
Atomization enthalpy at 298.15 K (kcal/mol): -2140.410608676
Atomization free energy at 298.15 K (kcal/mol): -1958.716005235