Molecule SMILES: CC1(O)CC1C(=O)C#C
Rotational constants A, B, C (GHz): 2.93621, 1.05789, 0.95587
Dipole moment mu (Debye): 2.0021
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1283.3009
Zero-point vibrational energy (Hartree): 0.132014
Internal energy at 0 K (Hartree): -421.793001
Internal energy at 298.15 K (Hartree): -421.783393
Enthalpy at 298.15 K (Hartree): -421.782449
Free energy at 298.15 K (Hartree): -421.827487
Heat capacity at 298.15 K (cal/mol K): 35.368
Atomization energy at 0 K (kcal/mol): -1715.7696207951
Atomization energy at 298.15 K (kcal/mol): -1724.8503035341
Atomization enthalpy at 298.15 K (kcal/mol): -1734.333219542
Atomization free energy at 298.15 K (kcal/mol): -1601.2699360921