Molecule SMILES: CCCC1(C)CO1
Rotational constants A, B, C (GHz): 5.03099, 1.49612, 1.3424
Dipole moment mu (Debye): 1.7103
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3464
Electronic spatial extent r2 (Bohr^2): 983.3492
Zero-point vibrational energy (Hartree): 0.16985
Internal energy at 0 K (Hartree): -310.911571
Internal energy at 298.15 K (Hartree): -310.903132
Enthalpy at 298.15 K (Hartree): -310.902188
Free energy at 298.15 K (Hartree): -310.944459
Heat capacity at 298.15 K (cal/mol K): 30.425
Atomization energy at 0 K (kcal/mol): -1733.860077756
Atomization energy at 298.15 K (kcal/mol): -1745.4507964951
Atomization enthalpy at 298.15 K (kcal/mol): -1756.120959531
Atomization free energy at 298.15 K (kcal/mol): -1610.125970609