Molecule SMILES: ON=C1CCCC1O
Rotational constants A, B, C (GHz): 2.94275, 1.84486, 1.19361
Dipole moment mu (Debye): 1.5792
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 987.7314
Zero-point vibrational energy (Hartree): 0.142191
Internal energy at 0 K (Hartree): -400.973483
Internal energy at 298.15 K (Hartree): -400.965489
Enthalpy at 298.15 K (Hartree): -400.964545
Free energy at 298.15 K (Hartree): -401.005869
Heat capacity at 298.15 K (cal/mol K): 29.942
Atomization energy at 0 K (kcal/mol): -1583.924959823
Atomization energy at 298.15 K (kcal/mol): -1594.01718707
Atomization enthalpy at 298.15 K (kcal/mol): -1603.500730587
Atomization free energy at 298.15 K (kcal/mol): -1470.24103682