Molecule SMILES: CC(CCC#C)C1CC1
Rotational constants A, B, C (GHz): 3.46187, 0.70944, 0.61998
Dipole moment mu (Debye): 0.872
Isotropic polarizability alpha (Bohr^3): 92.45
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1839.923
Zero-point vibrational energy (Hartree): 0.203524
Internal energy at 0 K (Hartree): -351.115932
Internal energy at 298.15 K (Hartree): -351.105384
Enthalpy at 298.15 K (Hartree): -351.10444
Free energy at 298.15 K (Hartree): -351.152141
Heat capacity at 298.15 K (cal/mol K): 39.019
Atomization energy at 0 K (kcal/mol): -2190.735575458
Atomization energy at 298.15 K (kcal/mol): -2204.5589712191
Atomization enthalpy at 298.15 K (kcal/mol): -2217.599863257
Atomization free energy at 298.15 K (kcal/mol): -2037.71625079