Molecule SMILES: CC12C(OC1=O)C2C#C
Rotational constants A, B, C (GHz): 2.32766, 1.55208, 1.29065
Dipole moment mu (Debye): 4.0046
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1040.5561
Zero-point vibrational energy (Hartree): 0.110189
Internal energy at 0 K (Hartree): -420.588914
Internal energy at 298.15 K (Hartree): -420.58055
Enthalpy at 298.15 K (Hartree): -420.579605
Free energy at 298.15 K (Hartree): -420.621913
Heat capacity at 298.15 K (cal/mol K): 30.873
Atomization energy at 0 K (kcal/mol): -1588.045811426
Atomization energy at 298.15 K (kcal/mol): -1596.130009873
Atomization enthalpy at 298.15 K (kcal/mol): -1604.426306362
Atomization free energy at 298.15 K (kcal/mol): -1485.983982612