Molecule SMILES: CCC1(CC(C)O1)C#C
Rotational constants A, B, C (GHz): 2.3567, 1.27939, 0.99778
Dipole moment mu (Debye): 1.5866
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1306.8352
Zero-point vibrational energy (Hartree): 0.179451
Internal energy at 0 K (Hartree): -387.052699
Internal energy at 298.15 K (Hartree): -387.042622
Enthalpy at 298.15 K (Hartree): -387.041678
Free energy at 298.15 K (Hartree): -387.087784
Heat capacity at 298.15 K (cal/mol K): 37.541
Atomization energy at 0 K (kcal/mol): -2014.7230660121
Atomization energy at 298.15 K (kcal/mol): -2027.0642855151
Atomization enthalpy at 298.15 K (kcal/mol): -2038.919185543
Atomization free energy at 298.15 K (kcal/mol): -1874.1133593281