Molecule SMILES: ON=C1C2C3CCC1C23
Rotational constants A, B, C (GHz): 3.21903, 1.45865, 1.24926
Dipole moment mu (Debye): 1.4991
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1042.0307
Zero-point vibrational energy (Hartree): 0.149426
Internal energy at 0 K (Hartree): -401.889888
Internal energy at 298.15 K (Hartree): -401.882565
Enthalpy at 298.15 K (Hartree): -401.881621
Free energy at 298.15 K (Hartree): -401.921577
Heat capacity at 298.15 K (cal/mol K): 29.464
Atomization energy at 0 K (kcal/mol): -1764.296146783
Atomization energy at 298.15 K (kcal/mol): -1775.699240331
Atomization enthalpy at 298.15 K (kcal/mol): -1785.775152344
Atomization free energy at 298.15 K (kcal/mol): -1641.303755274