Molecule SMILES: CC1(COC11CC1)C#C
Rotational constants A, B, C (GHz): 2.24788, 1.51411, 1.31753
Dipole moment mu (Debye): 1.2799
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1095.5635
Zero-point vibrational energy (Hartree): 0.156546
Internal energy at 0 K (Hartree): -385.822253
Internal energy at 298.15 K (Hartree): -385.813145
Enthalpy at 298.15 K (Hartree): -385.8122
Free energy at 298.15 K (Hartree): -385.855861
Heat capacity at 298.15 K (cal/mol K): 34.873
Atomization energy at 0 K (kcal/mol): -1870.458746912
Atomization energy at 298.15 K (kcal/mol): -1881.630917148
Atomization enthalpy at 298.15 K (kcal/mol): -1892.299197657
Atomization free energy at 298.15 K (kcal/mol): -1742.293171207