Molecule SMILES: CCC1(CC1(C)O)C#C
Rotational constants A, B, C (GHz): 2.09163, 1.44564, 1.01332
Dipole moment mu (Debye): 2.0039
Isotropic polarizability alpha (Bohr^3): 86.13
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1272.1561
Zero-point vibrational energy (Hartree): 0.178382
Internal energy at 0 K (Hartree): -387.047623
Internal energy at 298.15 K (Hartree): -387.037003
Enthalpy at 298.15 K (Hartree): -387.036059
Free energy at 298.15 K (Hartree): -387.082474
Heat capacity at 298.15 K (cal/mol K): 39.968
Atomization energy at 0 K (kcal/mol): -2011.5378303281
Atomization energy at 298.15 K (kcal/mol): -2023.5383124441
Atomization enthalpy at 298.15 K (kcal/mol): -2035.393212472
Atomization free energy at 298.15 K (kcal/mol): -1870.7812865381