Molecule SMILES: OC1CC(C1)(C=O)C#C
Rotational constants A, B, C (GHz): 2.23216, 1.35127, 0.98159
Dipole moment mu (Debye): 2.9576
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1211.3649
Zero-point vibrational energy (Hartree): 0.132738
Internal energy at 0 K (Hartree): -421.784657
Internal energy at 298.15 K (Hartree): -421.775401
Enthalpy at 298.15 K (Hartree): -421.774457
Free energy at 298.15 K (Hartree): -421.818971
Heat capacity at 298.15 K (cal/mol K): 34.116
Atomization energy at 0 K (kcal/mol): -1710.5336856991
Atomization energy at 298.15 K (kcal/mol): -1719.835251606
Atomization enthalpy at 298.15 K (kcal/mol): -1729.318167614
Atomization free energy at 298.15 K (kcal/mol): -1595.926069448