Molecule SMILES: C#CC1NC1C1CCO1
Rotational constants A, B, C (GHz): 2.3126, 1.57145, 1.15176
Dipole moment mu (Debye): 1.1104
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1106.8687
Zero-point vibrational energy (Hartree): 0.147231
Internal energy at 0 K (Hartree): -401.856221
Internal energy at 298.15 K (Hartree): -401.847641
Enthalpy at 298.15 K (Hartree): -401.846697
Free energy at 298.15 K (Hartree): -401.890134
Heat capacity at 298.15 K (cal/mol K): 31.842
Atomization energy at 0 K (kcal/mol): -1743.16980128
Atomization energy at 298.15 K (kcal/mol): -1753.7841160151
Atomization enthalpy at 298.15 K (kcal/mol): -1763.860028028
Atomization free energy at 298.15 K (kcal/mol): -1621.572989787