Molecule SMILES: CC1(CCC11CO1)C#C
Rotational constants A, B, C (GHz): 2.20415, 1.47382, 1.3943
Dipole moment mu (Debye): 2.0661
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1088.4991
Zero-point vibrational energy (Hartree): 0.156753
Internal energy at 0 K (Hartree): -385.825733
Internal energy at 298.15 K (Hartree): -385.816678
Enthalpy at 298.15 K (Hartree): -385.815734
Free energy at 298.15 K (Hartree): -385.859186
Heat capacity at 298.15 K (cal/mol K): 34.732
Atomization energy at 0 K (kcal/mol): -1872.6424782321
Atomization energy at 298.15 K (kcal/mol): -1883.8479064451
Atomization enthalpy at 298.15 K (kcal/mol): -1894.516814463
Atomization free energy at 298.15 K (kcal/mol): -1744.3796386321