Molecule SMILES: CC1(CC(C1)CC#C)C
Rotational constants A, B, C (GHz): 3.72539, 0.79925, 0.7834
Dipole moment mu (Debye): 0.7623
Isotropic polarizability alpha (Bohr^3): 91.94
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1600.7416
Zero-point vibrational energy (Hartree): 0.203404
Internal energy at 0 K (Hartree): -351.124838
Internal energy at 298.15 K (Hartree): -351.114656
Enthalpy at 298.15 K (Hartree): -351.113711
Free energy at 298.15 K (Hartree): -351.159903
Heat capacity at 298.15 K (cal/mol K): 38.973
Atomization energy at 0 K (kcal/mol): -2196.3241706121
Atomization energy at 298.15 K (kcal/mol): -2210.3772346671
Atomization enthalpy at 298.15 K (kcal/mol): -2223.417499196
Atomization free energy at 298.15 K (kcal/mol): -2042.586975648