Molecule SMILES: N#CCC1(CO1)C1CO1
Rotational constants A, B, C (GHz): 2.5099, 1.3066, 1.00866
Dipole moment mu (Debye): 3.0035
Isotropic polarizability alpha (Bohr^3): 68.32
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1174.4745
Zero-point vibrational energy (Hartree): 0.122807
Internal energy at 0 K (Hartree): -437.848425
Internal energy at 298.15 K (Hartree): -437.839889
Enthalpy at 298.15 K (Hartree): -437.838944
Free energy at 298.15 K (Hartree): -437.882602
Heat capacity at 298.15 K (cal/mol K): 30.474
Atomization energy at 0 K (kcal/mol): -1601.9445082671
Atomization energy at 298.15 K (kcal/mol): -1610.8087004011
Atomization enthalpy at 298.15 K (kcal/mol): -1619.697992895
Atomization free energy at 298.15 K (kcal/mol): -1493.62829725