Molecule SMILES: CCC12CC1CC2C#C
Rotational constants A, B, C (GHz): 1.95802, 1.60904, 1.08268
Dipole moment mu (Debye): 0.8448
Isotropic polarizability alpha (Bohr^3): 88.44
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1219.3984
Zero-point vibrational energy (Hartree): 0.181344
Internal energy at 0 K (Hartree): -349.900809
Internal energy at 298.15 K (Hartree): -349.891516
Enthalpy at 298.15 K (Hartree): -349.890572
Free energy at 298.15 K (Hartree): -349.934821
Heat capacity at 298.15 K (cal/mol K): 35.645
Atomization energy at 0 K (kcal/mol): -2056.086576765
Atomization energy at 298.15 K (kcal/mol): -2068.9203908331
Atomization enthalpy at 298.15 K (kcal/mol): -2080.775290861
Atomization free energy at 298.15 K (kcal/mol): -1915.0595765961