Molecule SMILES: CC1CCC(C)(O1)C#C
Rotational constants A, B, C (GHz): 2.47865, 1.24259, 1.15368
Dipole moment mu (Debye): 1.296
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1236.1065
Zero-point vibrational energy (Hartree): 0.180706
Internal energy at 0 K (Hartree): -387.076613
Internal energy at 298.15 K (Hartree): -387.066921
Enthalpy at 298.15 K (Hartree): -387.065977
Free energy at 298.15 K (Hartree): -387.111346
Heat capacity at 298.15 K (cal/mol K): 36.707
Atomization energy at 0 K (kcal/mol): -2029.7293162381
Atomization energy at 298.15 K (kcal/mol): -2042.3121267061
Atomization enthalpy at 298.15 K (kcal/mol): -2054.167026734
Atomization free energy at 298.15 K (kcal/mol): -1888.8987263861