Molecule SMILES: C1CC1C#CC=O
Rotational constants A, B, C (GHz): 13.13254, 1.0031, 1.0008
Dipole moment mu (Debye): 4.5074
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1125.1661
Zero-point vibrational energy (Hartree): 0.10068
Internal energy at 0 K (Hartree): -307.283919
Internal energy at 298.15 K (Hartree): -307.276675
Enthalpy at 298.15 K (Hartree): -307.27573
Free energy at 298.15 K (Hartree): -307.316063
Heat capacity at 298.15 K (cal/mol K): 24.452
Atomization energy at 0 K (kcal/mol): -1341.03065863
Atomization energy at 298.15 K (kcal/mol): -1348.03993416
Atomization enthalpy at 298.15 K (kcal/mol): -1355.151493657
Atomization free energy at 298.15 K (kcal/mol): -1256.942570103