Molecule SMILES: C#CC12OCC1N1CC21
Rotational constants A, B, C (GHz): 3.09828, 1.60823, 1.32157
Dipole moment mu (Debye): 0.3999
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 978.2085
Zero-point vibrational energy (Hartree): 0.123812
Internal energy at 0 K (Hartree): -400.624668
Internal energy at 298.15 K (Hartree): -400.617426
Enthalpy at 298.15 K (Hartree): -400.616482
Free energy at 298.15 K (Hartree): -400.656089
Heat capacity at 298.15 K (cal/mol K): 29.029
Atomization energy at 0 K (kcal/mol): -1598.2108297171
Atomization energy at 298.15 K (kcal/mol): -1607.8876460061
Atomization enthalpy at 298.15 K (kcal/mol): -1616.777566009
Atomization free energy at 298.15 K (kcal/mol): -1488.421227568