Molecule SMILES: CC1CC(OC1=O)C#C
Rotational constants A, B, C (GHz): 2.87045, 1.25002, 1.03804
Dipole moment mu (Debye): 4.0922
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1187.5181
Zero-point vibrational energy (Hartree): 0.135052
Internal energy at 0 K (Hartree): -421.843045
Internal energy at 298.15 K (Hartree): -421.834442
Enthalpy at 298.15 K (Hartree): -421.833498
Free energy at 298.15 K (Hartree): -421.876568
Heat capacity at 298.15 K (cal/mol K): 31.95
Atomization energy at 0 K (kcal/mol): -1747.1726811911
Atomization energy at 298.15 K (kcal/mol): -1756.8840104751
Atomization enthalpy at 298.15 K (kcal/mol): -1766.3669264831
Atomization free energy at 298.15 K (kcal/mol): -1632.0687053211