Molecule SMILES: CCC#CC1(C)CCO1
Rotational constants A, B, C (GHz): 3.56975, 0.75572, 0.69742
Dipole moment mu (Debye): 1.7527
Isotropic polarizability alpha (Bohr^3): 88.95
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1741.3143
Zero-point vibrational energy (Hartree): 0.180327
Internal energy at 0 K (Hartree): -387.054915
Internal energy at 298.15 K (Hartree): -387.044513
Enthalpy at 298.15 K (Hartree): -387.043569
Free energy at 298.15 K (Hartree): -387.092855
Heat capacity at 298.15 K (cal/mol K): 36.705
Atomization energy at 0 K (kcal/mol): -2016.1136259561
Atomization energy at 298.15 K (kcal/mol): -2028.2509050341
Atomization enthalpy at 298.15 K (kcal/mol): -2040.105805062
Atomization free energy at 298.15 K (kcal/mol): -1877.2954574671