Molecule SMILES: CC#Cc1c(cco1)C
Rotational constants A, B, C (GHz): 3.33364, 0.99343, 0.77272
Dipole moment mu (Debye): 0.8807
Isotropic polarizability alpha (Bohr^3): 91.8
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1469.8549
Zero-point vibrational energy (Hartree): 0.134769
Internal energy at 0 K (Hartree): -384.710185
Internal energy at 298.15 K (Hartree): -384.700846
Enthalpy at 298.15 K (Hartree): -384.699901
Free energy at 298.15 K (Hartree): -384.747066
Heat capacity at 298.15 K (cal/mol K): 32.474
Atomization energy at 0 K (kcal/mol): -1800.4776882141
Atomization energy at 298.15 K (kcal/mol): -1809.7277983831
Atomization enthalpy at 298.15 K (kcal/mol): -1819.210086882
Atomization free energy at 298.15 K (kcal/mol): -1687.7369112381