Molecule SMILES: CCC1C2COC12C#C
Rotational constants A, B, C (GHz): 2.14763, 1.45045, 1.04935
Dipole moment mu (Debye): 1.8002
Isotropic polarizability alpha (Bohr^3): 83.86
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1224.4218
Zero-point vibrational energy (Hartree): 0.157385
Internal energy at 0 K (Hartree): -385.815116
Internal energy at 298.15 K (Hartree): -385.806077
Enthalpy at 298.15 K (Hartree): -385.805133
Free energy at 298.15 K (Hartree): -385.849095
Heat capacity at 298.15 K (cal/mol K): 34.051
Atomization energy at 0 K (kcal/mol): -1865.980215179
Atomization energy at 298.15 K (kcal/mol): -1877.1956835361
Atomization enthalpy at 298.15 K (kcal/mol): -1887.864591554
Atomization free energy at 298.15 K (kcal/mol): -1738.047445313