Molecule SMILES: CCC#CC(=O)C1CC1
Rotational constants A, B, C (GHz): 3.91732, 0.67004, 0.60332
Dipole moment mu (Debye): 3.4519
Isotropic polarizability alpha (Bohr^3): 89.97
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1899.2668
Zero-point vibrational energy (Hartree): 0.157405
Internal energy at 0 K (Hartree): -385.876395
Internal energy at 298.15 K (Hartree): -385.866375
Enthalpy at 298.15 K (Hartree): -385.86543
Free energy at 298.15 K (Hartree): -385.913996
Heat capacity at 298.15 K (cal/mol K): 34.791
Atomization energy at 0 K (kcal/mol): -1904.4333391901
Atomization energy at 298.15 K (kcal/mol): -1915.0332212181
Atomization enthalpy at 298.15 K (kcal/mol): -1925.701501727
Atomization free energy at 298.15 K (kcal/mol): -1778.7734069221