Molecule SMILES: CC12OC3C1OC23C#C
Rotational constants A, B, C (GHz): 2.6381, 1.57064, 1.41972
Dipole moment mu (Debye): 0.6267
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 980.2905
Zero-point vibrational energy (Hartree): 0.108963
Internal energy at 0 K (Hartree): -420.480057
Internal energy at 298.15 K (Hartree): -420.472225
Enthalpy at 298.15 K (Hartree): -420.471281
Free energy at 298.15 K (Hartree): -420.51217
Heat capacity at 298.15 K (cal/mol K): 30.274
Atomization energy at 0 K (kcal/mol): -1519.737064213
Atomization energy at 298.15 K (kcal/mol): -1528.155097448
Atomization enthalpy at 298.15 K (kcal/mol): -1536.452021446
Atomization free energy at 298.15 K (kcal/mol): -1417.119262425