Molecule SMILES: CCCC1(O)CCOC1
Rotational constants A, B, C (GHz): 3.60886, 0.87618, 0.8578
Dipole moment mu (Debye): 1.2677
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1506.9731
Zero-point vibrational energy (Hartree): 0.205614
Internal energy at 0 K (Hartree): -425.438378
Internal energy at 298.15 K (Hartree): -425.428541
Enthalpy at 298.15 K (Hartree): -425.427597
Free energy at 298.15 K (Hartree): -425.473438
Heat capacity at 298.15 K (cal/mol K): 36.84
Atomization energy at 0 K (kcal/mol): -2119.7216369461
Atomization energy at 298.15 K (kcal/mol): -2133.989936588
Atomization enthalpy at 298.15 K (kcal/mol): -2147.030828626
Atomization free energy at 298.15 K (kcal/mol): -1965.469257093