Molecule SMILES: ON=C1C2CCC1C=C2
Rotational constants A, B, C (GHz): 2.87776, 1.43673, 1.39618
Dipole moment mu (Debye): 1.0639
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1025.284
Zero-point vibrational energy (Hartree): 0.149859
Internal energy at 0 K (Hartree): -401.910753
Internal energy at 298.15 K (Hartree): -401.903405
Enthalpy at 298.15 K (Hartree): -401.902461
Free energy at 298.15 K (Hartree): -401.94232
Heat capacity at 298.15 K (cal/mol K): 29.769
Atomization energy at 0 K (kcal/mol): -1777.389122068
Atomization energy at 298.15 K (kcal/mol): -1788.776527891
Atomization enthalpy at 298.15 K (kcal/mol): -1798.852439904
Atomization free energy at 298.15 K (kcal/mol): -1654.320174461