Molecule SMILES: CC1(C)CCC(O1)C#C
Rotational constants A, B, C (GHz): 2.81014, 1.2775, 1.12599
Dipole moment mu (Debye): 1.5216
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1201.2562
Zero-point vibrational energy (Hartree): 0.180724
Internal energy at 0 K (Hartree): -387.075244
Internal energy at 298.15 K (Hartree): -387.065754
Enthalpy at 298.15 K (Hartree): -387.06481
Free energy at 298.15 K (Hartree): -387.10936
Heat capacity at 298.15 K (cal/mol K): 36.593
Atomization energy at 0 K (kcal/mol): -2028.8702564171
Atomization energy at 298.15 K (kcal/mol): -2041.5798237031
Atomization enthalpy at 298.15 K (kcal/mol): -2053.434723731
Atomization free energy at 298.15 K (kcal/mol): -1887.6524935121