Molecule SMILES: C1CC1(CC#CCO)O
Rotational constants A, B, C (GHz): 3.57562, 0.6949, 0.67305
Dipole moment mu (Debye): 2.0243
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1742.4999
Zero-point vibrational energy (Hartree): 0.156822
Internal energy at 0 K (Hartree): -422.973027
Internal energy at 298.15 K (Hartree): -422.962878
Enthalpy at 298.15 K (Hartree): -422.961933
Free energy at 298.15 K (Hartree): -423.0099
Heat capacity at 298.15 K (cal/mol K): 36.439
Atomization energy at 0 K (kcal/mol): -1828.3949361151
Atomization energy at 298.15 K (kcal/mol): -1838.9132419731
Atomization enthalpy at 298.15 K (kcal/mol): -1849.581522482
Atomization free energy at 298.15 K (kcal/mol): -1702.0221536231