Molecule SMILES: CCC1(C)CC1(O)C#C
Rotational constants A, B, C (GHz): 2.91994, 1.13321, 0.95541
Dipole moment mu (Debye): 1.035
Isotropic polarizability alpha (Bohr^3): 86.47
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1323.975
Zero-point vibrational energy (Hartree): 0.178482
Internal energy at 0 K (Hartree): -387.047508
Internal energy at 298.15 K (Hartree): -387.036918
Enthalpy at 298.15 K (Hartree): -387.035974
Free energy at 298.15 K (Hartree): -387.082477
Heat capacity at 298.15 K (cal/mol K): 39.835
Atomization energy at 0 K (kcal/mol): -2011.4656667931
Atomization energy at 298.15 K (kcal/mol): -2023.4849741791
Atomization enthalpy at 298.15 K (kcal/mol): -2035.339874207
Atomization free energy at 298.15 K (kcal/mol): -1870.7831690651