Molecule SMILES: O=CC1(C#C)C2CCC12
Rotational constants A, B, C (GHz): 2.75015, 1.49753, 1.13818
Dipole moment mu (Debye): 2.1964
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1089.7502
Zero-point vibrational energy (Hartree): 0.134048
Internal energy at 0 K (Hartree): -384.632331
Internal energy at 298.15 K (Hartree): -384.623899
Enthalpy at 298.15 K (Hartree): -384.622955
Free energy at 298.15 K (Hartree): -384.6653
Heat capacity at 298.15 K (cal/mol K): 31.945
Atomization energy at 0 K (kcal/mol): -1751.6236025281
Atomization energy at 298.15 K (kcal/mol): -1761.4428633601
Atomization enthalpy at 298.15 K (kcal/mol): -1770.925779368
Atomization free energy at 298.15 K (kcal/mol): -1636.4280103441