Molecule SMILES: CC12CC=CC1(O2)C#C
Rotational constants A, B, C (GHz): 2.63984, 1.64686, 1.20249
Dipole moment mu (Debye): 1.9062
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1056.99
Zero-point vibrational energy (Hartree): 0.133859
Internal energy at 0 K (Hartree): -384.652632
Internal energy at 298.15 K (Hartree): -384.644338
Enthalpy at 298.15 K (Hartree): -384.643394
Free energy at 298.15 K (Hartree): -384.685008
Heat capacity at 298.15 K (cal/mol K): 32.408
Atomization energy at 0 K (kcal/mol): -1764.362662737
Atomization energy at 298.15 K (kcal/mol): -1774.2685198111
Atomization enthalpy at 298.15 K (kcal/mol): -1783.751435819
Atomization free energy at 298.15 K (kcal/mol): -1648.7949577161