Molecule SMILES: CC1(COCOC1)C#C
Rotational constants A, B, C (GHz): 2.32899, 1.45375, 1.34737
Dipole moment mu (Debye): 1.9928
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1087.3138
Zero-point vibrational energy (Hartree): 0.158828
Internal energy at 0 K (Hartree): -422.99235
Internal energy at 298.15 K (Hartree): -422.983682
Enthalpy at 298.15 K (Hartree): -422.982738
Free energy at 298.15 K (Hartree): -423.025167
Heat capacity at 298.15 K (cal/mol K): 33.487
Atomization energy at 0 K (kcal/mol): -1840.520292522
Atomization energy at 298.15 K (kcal/mol): -1851.967939209
Atomization enthalpy at 298.15 K (kcal/mol): -1862.636847227
Atomization free energy at 298.15 K (kcal/mol): -1711.602333526