Molecule SMILES: C#CC1(CCC1)O
Rotational constants A, B, C (GHz): 3.88642, 2.40931, 1.94777
Dipole moment mu (Debye): 1.1014
Isotropic polarizability alpha (Bohr^3): 62.65
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 715.7321
Zero-point vibrational energy (Hartree): 0.12361
Internal energy at 0 K (Hartree): -308.47001
Internal energy at 298.15 K (Hartree): -308.462763
Enthalpy at 298.15 K (Hartree): -308.461819
Free energy at 298.15 K (Hartree): -308.50084
Heat capacity at 298.15 K (cal/mol K): 27.388
Atomization energy at 0 K (kcal/mol): -1457.461816035
Atomization energy at 298.15 K (kcal/mol): -1466.246314526
Atomization enthalpy at 298.15 K (kcal/mol): -1474.544493542
Atomization free energy at 298.15 K (kcal/mol): -1359.17821891