Molecule SMILES: CC1(OC1(C)C#C)C=O
Rotational constants A, B, C (GHz): 2.2465, 1.48126, 1.04288
Dipole moment mu (Debye): 2.4555
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1172.5218
Zero-point vibrational energy (Hartree): 0.130399
Internal energy at 0 K (Hartree): -421.787849
Internal energy at 298.15 K (Hartree): -421.777812
Enthalpy at 298.15 K (Hartree): -421.776868
Free energy at 298.15 K (Hartree): -421.822858
Heat capacity at 298.15 K (cal/mol K): 35.85
Atomization energy at 0 K (kcal/mol): -1712.5366944271
Atomization energy at 298.15 K (kcal/mol): -1721.3481758051
Atomization enthalpy at 298.15 K (kcal/mol): -1730.831091813
Atomization free energy at 298.15 K (kcal/mol): -1598.3651969311