Molecule SMILES: C#CC12CC(O1)C21CC1
Rotational constants A, B, C (GHz): 2.43824, 1.65016, 1.26653
Dipole moment mu (Debye): 1.9496
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1045.4977
Zero-point vibrational energy (Hartree): 0.134093
Internal energy at 0 K (Hartree): -384.560537
Internal energy at 298.15 K (Hartree): -384.552672
Enthalpy at 298.15 K (Hartree): -384.551728
Free energy at 298.15 K (Hartree): -384.592668
Heat capacity at 298.15 K (cal/mol K): 31.243
Atomization energy at 0 K (kcal/mol): -1706.5722213821
Atomization energy at 298.15 K (kcal/mol): -1716.747279817
Atomization enthalpy at 298.15 K (kcal/mol): -1726.230195825
Atomization free energy at 298.15 K (kcal/mol): -1590.8507766561