Molecule SMILES: ON=C1CC=CCC1O
Rotational constants A, B, C (GHz): 2.58253, 1.35612, 1.07206
Dipole moment mu (Debye): 0.9159
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1160.9791
Zero-point vibrational energy (Hartree): 0.147819
Internal energy at 0 K (Hartree): -439.05682
Internal energy at 298.15 K (Hartree): -439.048268
Enthalpy at 298.15 K (Hartree): -439.047324
Free energy at 298.15 K (Hartree): -439.09008
Heat capacity at 298.15 K (cal/mol K): 32.708
Atomization energy at 0 K (kcal/mol): -1732.3716264081
Atomization energy at 298.15 K (kcal/mol): -1743.002883886
Atomization enthalpy at 298.15 K (kcal/mol): -1753.078795899
Atomization free energy at 298.15 K (kcal/mol): -1610.109027866