Molecule SMILES: CC12CC1C=CC2C#C
Rotational constants A, B, C (GHz): 2.38951, 1.62068, 1.23064
Dipole moment mu (Debye): 0.7578
Isotropic polarizability alpha (Bohr^3): 85.82
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1090.5128
Zero-point vibrational energy (Hartree): 0.158606
Internal energy at 0 K (Hartree): -348.720785
Internal energy at 298.15 K (Hartree): -348.712358
Enthalpy at 298.15 K (Hartree): -348.711414
Free energy at 298.15 K (Hartree): -348.753395
Heat capacity at 298.15 K (cal/mol K): 33.354
Atomization energy at 0 K (kcal/mol): -1943.462516463
Atomization energy at 298.15 K (kcal/mol): -1955.0626478371
Atomization enthalpy at 298.15 K (kcal/mol): -1965.731555855
Atomization free energy at 298.15 K (kcal/mol): -1814.9267104481