Molecule SMILES: OC1(CC#C)CCC=C1
Rotational constants A, B, C (GHz): 3.5994, 1.08898, 1.0218
Dipole moment mu (Debye): 1.0671
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1239.5693
Zero-point vibrational energy (Hartree): 0.157935
Internal energy at 0 K (Hartree): -385.869917
Internal energy at 298.15 K (Hartree): -385.86091
Enthalpy at 298.15 K (Hartree): -385.859966
Free energy at 298.15 K (Hartree): -385.903666
Heat capacity at 298.15 K (cal/mol K): 34.573
Atomization energy at 0 K (kcal/mol): -1900.368335888
Atomization energy at 298.15 K (kcal/mol): -1911.603884533
Atomization enthalpy at 298.15 K (kcal/mol): -1922.272792551
Atomization free energy at 298.15 K (kcal/mol): -1772.291238952