Molecule SMILES: ON=C1CCC(C1)C#C
Rotational constants A, B, C (GHz): 2.93322, 1.07155, 1.00577
Dipole moment mu (Debye): 0.8417
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1259.1039
Zero-point vibrational energy (Hartree): 0.146884
Internal energy at 0 K (Hartree): -401.892509
Internal energy at 298.15 K (Hartree): -401.88375
Enthalpy at 298.15 K (Hartree): -401.882806
Free energy at 298.15 K (Hartree): -401.926165
Heat capacity at 298.15 K (cal/mol K): 33.4
Atomization energy at 0 K (kcal/mol): -1765.940847872
Atomization energy at 298.15 K (kcal/mol): -1776.4428384961
Atomization enthalpy at 298.15 K (kcal/mol): -1786.518750509
Atomization free energy at 298.15 K (kcal/mol): -1644.182766566