Molecule SMILES: CC12CCC1(C#C)C2O
Rotational constants A, B, C (GHz): 2.1292, 1.59737, 1.27612
Dipole moment mu (Debye): 1.0511
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1103.3396
Zero-point vibrational energy (Hartree): 0.156853
Internal energy at 0 K (Hartree): -385.833573
Internal energy at 298.15 K (Hartree): -385.824222
Enthalpy at 298.15 K (Hartree): -385.823278
Free energy at 298.15 K (Hartree): -385.867054
Heat capacity at 298.15 K (cal/mol K): 35.663
Atomization energy at 0 K (kcal/mol): -1877.5621487921
Atomization energy at 298.15 K (kcal/mol): -1888.5818343411
Atomization enthalpy at 298.15 K (kcal/mol): -1899.250742359
Atomization free energy at 298.15 K (kcal/mol): -1749.3168794441