Molecule SMILES: C1CCC(C1)C#CC=O
Rotational constants A, B, C (GHz): 5.12279, 0.63772, 0.60917
Dipole moment mu (Debye): 4.0798
Isotropic polarizability alpha (Bohr^3): 88.98
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1832.0672
Zero-point vibrational energy (Hartree): 0.159435
Internal energy at 0 K (Hartree): -385.888762
Internal energy at 298.15 K (Hartree): -385.879293
Enthalpy at 298.15 K (Hartree): -385.878349
Free energy at 298.15 K (Hartree): -385.926682
Heat capacity at 298.15 K (cal/mol K): 32.363
Atomization energy at 0 K (kcal/mol): -1912.193742993
Atomization energy at 298.15 K (kcal/mol): -1923.1393824801
Atomization enthalpy at 298.15 K (kcal/mol): -1933.808290498
Atomization free energy at 298.15 K (kcal/mol): -1786.7339860961