Molecule SMILES: CC1(C)C(OC1=O)C#C
Rotational constants A, B, C (GHz): 2.49273, 1.37169, 1.14912
Dipole moment mu (Debye): 3.9901
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1129.9328
Zero-point vibrational energy (Hartree): 0.133035
Internal energy at 0 K (Hartree): -421.824702
Internal energy at 298.15 K (Hartree): -421.815418
Enthalpy at 298.15 K (Hartree): -421.814473
Free energy at 298.15 K (Hartree): -421.85857
Heat capacity at 298.15 K (cal/mol K): 33.985
Atomization energy at 0 K (kcal/mol): -1735.6622836041
Atomization energy at 298.15 K (kcal/mol): -1744.9462792591
Atomization enthalpy at 298.15 K (kcal/mol): -1754.4285677581
Atomization free energy at 298.15 K (kcal/mol): -1620.774798339