Molecule SMILES: CC1(CC#C)CCC1=O
Rotational constants A, B, C (GHz): 2.50218, 1.27391, 1.12865
Dipole moment mu (Debye): 2.8047
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1189.8128
Zero-point vibrational energy (Hartree): 0.155971
Internal energy at 0 K (Hartree): -385.86953
Internal energy at 298.15 K (Hartree): -385.859854
Enthalpy at 298.15 K (Hartree): -385.85891
Free energy at 298.15 K (Hartree): -385.90429
Heat capacity at 298.15 K (cal/mol K): 35.657
Atomization energy at 0 K (kcal/mol): -1900.1254899051
Atomization energy at 298.15 K (kcal/mol): -1910.9412350291
Atomization enthalpy at 298.15 K (kcal/mol): -1921.610143047
Atomization free energy at 298.15 K (kcal/mol): -1772.6828045681