Molecule SMILES: C#CC1(CN2CC2)CO1
Rotational constants A, B, C (GHz): 2.66296, 1.26009, 0.94539
Dipole moment mu (Debye): 2.7166
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1258.1648
Zero-point vibrational energy (Hartree): 0.145153
Internal energy at 0 K (Hartree): -401.847805
Internal energy at 298.15 K (Hartree): -401.83884
Enthalpy at 298.15 K (Hartree): -401.837895
Free energy at 298.15 K (Hartree): -401.881995
Heat capacity at 298.15 K (cal/mol K): 33.252
Atomization energy at 0 K (kcal/mol): -1737.888685536
Atomization energy at 298.15 K (kcal/mol): -1748.2614093061
Atomization enthalpy at 298.15 K (kcal/mol): -1758.33669381
Atomization free energy at 298.15 K (kcal/mol): -1616.4656940361