Molecule SMILES: OC1C2CC(C#C)C12O
Rotational constants A, B, C (GHz): 2.2153, 1.52469, 1.37377
Dipole moment mu (Debye): 1.2724
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1040.3018
Zero-point vibrational energy (Hartree): 0.133666
Internal energy at 0 K (Hartree): -421.750806
Internal energy at 298.15 K (Hartree): -421.741937
Enthalpy at 298.15 K (Hartree): -421.740993
Free energy at 298.15 K (Hartree): -421.783822
Heat capacity at 298.15 K (cal/mol K): 33.98
Atomization energy at 0 K (kcal/mol): -1689.2918785401
Atomization energy at 298.15 K (kcal/mol): -1698.83629043
Atomization enthalpy at 298.15 K (kcal/mol): -1708.319206438
Atomization free energy at 298.15 K (kcal/mol): -1573.8697556071