Molecule SMILES: C#CC1OC1CN1CC1
Rotational constants A, B, C (GHz): 3.4461, 0.93812, 0.84437
Dipole moment mu (Debye): 1.5835
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1399.076
Zero-point vibrational energy (Hartree): 0.145602
Internal energy at 0 K (Hartree): -401.851101
Internal energy at 298.15 K (Hartree): -401.84218
Enthalpy at 298.15 K (Hartree): -401.841236
Free energy at 298.15 K (Hartree): -401.885548
Heat capacity at 298.15 K (cal/mol K): 32.839
Atomization energy at 0 K (kcal/mol): -1739.9569552001
Atomization energy at 298.15 K (kcal/mol): -1750.357289366
Atomization enthalpy at 298.15 K (kcal/mol): -1760.433201379
Atomization free energy at 298.15 K (kcal/mol): -1618.695233513