Molecule SMILES: C#CCC12CC1CC2
Rotational constants A, B, C (GHz): 4.82721, 1.3116, 1.21749
Dipole moment mu (Debye): 0.7125
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1044.5758
Zero-point vibrational energy (Hartree): 0.153328
Internal energy at 0 K (Hartree): -310.607215
Internal energy at 298.15 K (Hartree): -310.599412
Enthalpy at 298.15 K (Hartree): -310.598468
Free energy at 298.15 K (Hartree): -310.639489
Heat capacity at 298.15 K (cal/mol K): 29.997
Atomization energy at 0 K (kcal/mol): -1776.044370281
Atomization energy at 298.15 K (kcal/mol): -1787.146887018
Atomization enthalpy at 298.15 K (kcal/mol): -1797.22342654
Atomization free energy at 298.15 K (kcal/mol): -1656.4248396471