Molecule SMILES: C#CC12C3CN1CC2O3
Rotational constants A, B, C (GHz): 3.03955, 1.53163, 1.51629
Dipole moment mu (Debye): 0.3865
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 949.265
Zero-point vibrational energy (Hartree): 0.124639
Internal energy at 0 K (Hartree): -400.636383
Internal energy at 298.15 K (Hartree): -400.629434
Enthalpy at 298.15 K (Hartree): -400.62849
Free energy at 298.15 K (Hartree): -400.667538
Heat capacity at 298.15 K (cal/mol K): 28.055
Atomization energy at 0 K (kcal/mol): -1605.5620976521
Atomization energy at 298.15 K (kcal/mol): -1615.4227740781
Atomization enthalpy at 298.15 K (kcal/mol): -1624.312694081
Atomization free energy at 298.15 K (kcal/mol): -1495.605578109