Molecule SMILES: CC12C3CC1OC23C#C
Rotational constants A, B, C (GHz): 2.72916, 1.57031, 1.28404
Dipole moment mu (Debye): 2.2351
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1040.3538
Zero-point vibrational energy (Hartree): 0.134356
Internal energy at 0 K (Hartree): -384.593767
Internal energy at 298.15 K (Hartree): -384.585769
Enthalpy at 298.15 K (Hartree): -384.584825
Free energy at 298.15 K (Hartree): -384.625993
Heat capacity at 298.15 K (cal/mol K): 31.26
Atomization energy at 0 K (kcal/mol): -1727.4243454521
Atomization energy at 298.15 K (kcal/mol): -1737.5159451901
Atomization enthalpy at 298.15 K (kcal/mol): -1746.998861198
Atomization free energy at 298.15 K (kcal/mol): -1611.7625140811