Molecule SMILES: CCCOc1conn1
Rotational constants A, B, C (GHz): 6.48603, 0.71997, 0.65596
Dipole moment mu (Debye): 3.1982
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1671.7518
Zero-point vibrational energy (Hartree): 0.134744
Internal energy at 0 K (Hartree): -455.114446
Internal energy at 298.15 K (Hartree): -455.10567
Enthalpy at 298.15 K (Hartree): -455.104726
Free energy at 298.15 K (Hartree): -455.149373
Heat capacity at 298.15 K (cal/mol K): 30.728
Atomization energy at 0 K (kcal/mol): -1619.9282886981
Atomization energy at 298.15 K (kcal/mol): -1629.529803907
Atomization enthalpy at 298.15 K (kcal/mol): -1639.0127199151
Atomization free energy at 298.15 K (kcal/mol): -1505.0891216261