Molecule SMILES: CCC1(CC1)C(=O)C#C
Rotational constants A, B, C (GHz): 2.03233, 1.5651, 1.04373
Dipole moment mu (Debye): 2.7816
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1204.9788
Zero-point vibrational energy (Hartree): 0.1565
Internal energy at 0 K (Hartree): -385.864028
Internal energy at 298.15 K (Hartree): -385.854347
Enthalpy at 298.15 K (Hartree): -385.853403
Free energy at 298.15 K (Hartree): -385.898751
Heat capacity at 298.15 K (cal/mol K): 35.774
Atomization energy at 0 K (kcal/mol): -1896.6729353871
Atomization energy at 298.15 K (kcal/mol): -1907.4855429661
Atomization enthalpy at 298.15 K (kcal/mol): -1918.154450984
Atomization free energy at 298.15 K (kcal/mol): -1769.2070322171