Molecule SMILES: CC1(CCC1O)C#C
Rotational constants A, B, C (GHz): 2.87438, 1.65968, 1.5056
Dipole moment mu (Debye): 1.7183
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 953.6573
Zero-point vibrational energy (Hartree): 0.151875
Internal energy at 0 K (Hartree): -347.761754
Internal energy at 298.15 K (Hartree): -347.753144
Enthalpy at 298.15 K (Hartree): -347.7522
Free energy at 298.15 K (Hartree): -347.794182
Heat capacity at 298.15 K (cal/mol K): 32.958
Atomization energy at 0 K (kcal/mol): -1736.343130869
Atomization energy at 298.15 K (kcal/mol): -1746.9386203341
Atomization enthalpy at 298.15 K (kcal/mol): -1757.015159856
Atomization free energy at 298.15 K (kcal/mol): -1616.564212949