Molecule SMILES: CC1(CC#C)C2CCC12
Rotational constants A, B, C (GHz): 3.68202, 1.01381, 1.00253
Dipole moment mu (Debye): 0.7172
Isotropic polarizability alpha (Bohr^3): 88.05
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1306.4228
Zero-point vibrational energy (Hartree): 0.181365
Internal energy at 0 K (Hartree): -349.894178
Internal energy at 298.15 K (Hartree): -349.885054
Enthalpy at 298.15 K (Hartree): -349.88411
Free energy at 298.15 K (Hartree): -349.927774
Heat capacity at 298.15 K (cal/mol K): 35.535
Atomization energy at 0 K (kcal/mol): -2051.9255645861
Atomization energy at 298.15 K (kcal/mol): -2064.8654276751
Atomization enthalpy at 298.15 K (kcal/mol): -2076.720327703
Atomization free energy at 298.15 K (kcal/mol): -1910.6375206731