Molecule SMILES: CC12CC3C1CC23C#C
Rotational constants A, B, C (GHz): 2.47834, 1.55414, 1.43907
Dipole moment mu (Debye): 0.7016
Isotropic polarizability alpha (Bohr^3): 87.58
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1042.9613
Zero-point vibrational energy (Hartree): 0.158174
Internal energy at 0 K (Hartree): -348.657717
Internal energy at 298.15 K (Hartree): -348.64957
Enthalpy at 298.15 K (Hartree): -348.648626
Free energy at 298.15 K (Hartree): -348.689924
Heat capacity at 298.15 K (cal/mol K): 32.614
Atomization energy at 0 K (kcal/mol): -1903.886778851
Atomization energy at 298.15 K (kcal/mol): -1915.6626127451
Atomization enthalpy at 298.15 K (kcal/mol): -1926.331520763
Atomization free energy at 298.15 K (kcal/mol): -1775.0980867091