Molecule SMILES: CC1CC(CCC#C)C1
Rotational constants A, B, C (GHz): 5.36583, 0.59823, 0.58591
Dipole moment mu (Debye): 0.9741
Isotropic polarizability alpha (Bohr^3): 93.09
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1976.0436
Zero-point vibrational energy (Hartree): 0.204234
Internal energy at 0 K (Hartree): -351.122252
Internal energy at 298.15 K (Hartree): -351.112085
Enthalpy at 298.15 K (Hartree): -351.11114
Free energy at 298.15 K (Hartree): -351.157973
Heat capacity at 298.15 K (cal/mol K): 37.95
Atomization energy at 0 K (kcal/mol): -2194.701432338
Atomization energy at 298.15 K (kcal/mol): -2208.7639090281
Atomization enthalpy at 298.15 K (kcal/mol): -2221.804173557
Atomization free energy at 298.15 K (kcal/mol): -2041.3758832781