Molecule SMILES: CC12CCC1C2C#C
Rotational constants A, B, C (GHz): 3.25316, 1.78799, 1.4952
Dipole moment mu (Debye): 1.0253
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 929.3135
Zero-point vibrational energy (Hartree): 0.152883
Internal energy at 0 K (Hartree): -310.614065
Internal energy at 298.15 K (Hartree): -310.606137
Enthalpy at 298.15 K (Hartree): -310.605193
Free energy at 298.15 K (Hartree): -310.645795
Heat capacity at 298.15 K (cal/mol K): 30.801
Atomization energy at 0 K (kcal/mol): -1780.342806931
Atomization energy at 298.15 K (kcal/mol): -1791.366885043
Atomization enthalpy at 298.15 K (kcal/mol): -1801.443424565
Atomization free energy at 298.15 K (kcal/mol): -1660.3819114011