Molecule SMILES: CC12CC(C1)C(C2)C#C
Rotational constants A, B, C (GHz): 3.50781, 1.18826, 1.10682
Dipole moment mu (Debye): 0.8632
Isotropic polarizability alpha (Bohr^3): 88.57
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1201.2758
Zero-point vibrational energy (Hartree): 0.183115
Internal energy at 0 K (Hartree): -349.922751
Internal energy at 298.15 K (Hartree): -349.91441
Enthalpy at 298.15 K (Hartree): -349.913466
Free energy at 298.15 K (Hartree): -349.955147
Heat capacity at 298.15 K (cal/mol K): 33.915
Atomization energy at 0 K (kcal/mol): -2069.855379243
Atomization energy at 298.15 K (kcal/mol): -2083.2865818791
Atomization enthalpy at 298.15 K (kcal/mol): -2095.141481907
Atomization free energy at 298.15 K (kcal/mol): -1927.8143245301