Molecule SMILES: CC(C)C1OCCCO1
Rotational constants A, B, C (GHz): 3.04176, 1.17471, 0.90199
Dipole moment mu (Debye): 1.6384
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0932
HOMO-LUMO gap (Hartree): 0.3495
Electronic spatial extent r2 (Bohr^2): 1371.6986
Zero-point vibrational energy (Hartree): 0.206172
Internal energy at 0 K (Hartree): -425.445591
Internal energy at 298.15 K (Hartree): -425.436252
Enthalpy at 298.15 K (Hartree): -425.435308
Free energy at 298.15 K (Hartree): -425.479526
Heat capacity at 298.15 K (cal/mol K): 35.839
Atomization energy at 0 K (kcal/mol): -2124.247859363
Atomization energy at 298.15 K (kcal/mol): -2138.8286584871
Atomization enthalpy at 298.15 K (kcal/mol): -2151.8695505251
Atomization free energy at 298.15 K (kcal/mol): -1969.289531885