Molecule SMILES: OC12CC(C1)C2(O)C#C
Rotational constants A, B, C (GHz): 2.46347, 1.49994, 1.44484
Dipole moment mu (Debye): 1.5621
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1013.1051
Zero-point vibrational energy (Hartree): 0.133862
Internal energy at 0 K (Hartree): -421.736666
Internal energy at 298.15 K (Hartree): -421.728167
Enthalpy at 298.15 K (Hartree): -421.727223
Free energy at 298.15 K (Hartree): -421.769089
Heat capacity at 298.15 K (cal/mol K): 33.627
Atomization energy at 0 K (kcal/mol): -1680.4189012801
Atomization energy at 298.15 K (kcal/mol): -1690.1954915
Atomization enthalpy at 298.15 K (kcal/mol): -1699.678407508
Atomization free energy at 298.15 K (kcal/mol): -1564.6246655101