Molecule SMILES: O=CC#CC1C2CCC12
Rotational constants A, B, C (GHz): 4.55637, 0.77344, 0.73621
Dipole moment mu (Debye): 4.6455
Isotropic polarizability alpha (Bohr^3): 86.78
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1539.9033
Zero-point vibrational energy (Hartree): 0.135445
Internal energy at 0 K (Hartree): -384.638848
Internal energy at 298.15 K (Hartree): -384.630388
Enthalpy at 298.15 K (Hartree): -384.629444
Free energy at 298.15 K (Hartree): -384.673164
Heat capacity at 298.15 K (cal/mol K): 30.4
Atomization energy at 0 K (kcal/mol): -1755.713078681
Atomization energy at 298.15 K (kcal/mol): -1765.5147692611
Atomization enthalpy at 298.15 K (kcal/mol): -1774.997685269
Atomization free energy at 298.15 K (kcal/mol): -1641.36274112