Molecule SMILES: CC12OCC1(O)C2C#C
Rotational constants A, B, C (GHz): 2.57515, 1.48334, 1.20579
Dipole moment mu (Debye): 1.422
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1077.7432
Zero-point vibrational energy (Hartree): 0.132564
Internal energy at 0 K (Hartree): -421.748929
Internal energy at 298.15 K (Hartree): -421.739908
Enthalpy at 298.15 K (Hartree): -421.738963
Free energy at 298.15 K (Hartree): -421.782131
Heat capacity at 298.15 K (cal/mol K): 34.134
Atomization energy at 0 K (kcal/mol): -1688.114044147
Atomization energy at 298.15 K (kcal/mol): -1697.563074669
Atomization enthalpy at 298.15 K (kcal/mol): -1707.045363168
Atomization free energy at 298.15 K (kcal/mol): -1572.808637888