Molecule SMILES: CC1(C)CCC1(O)C#C
Rotational constants A, B, C (GHz): 2.18554, 1.45443, 1.34677
Dipole moment mu (Debye): 1.0083
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1129.8839
Zero-point vibrational energy (Hartree): 0.178988
Internal energy at 0 K (Hartree): -387.051954
Internal energy at 298.15 K (Hartree): -387.041797
Enthalpy at 298.15 K (Hartree): -387.040853
Free energy at 298.15 K (Hartree): -387.086
Heat capacity at 298.15 K (cal/mol K): 39.096
Atomization energy at 0 K (kcal/mol): -2014.2555718071
Atomization energy at 298.15 K (kcal/mol): -2026.5465905901
Atomization enthalpy at 298.15 K (kcal/mol): -2038.401490618
Atomization free energy at 298.15 K (kcal/mol): -1872.9938832721