Molecule SMILES: C#CC12NC1C1OCC21
Rotational constants A, B, C (GHz): 4.21601, 1.27359, 1.16963
Dipole moment mu (Debye): 2.4382
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1056.0728
Zero-point vibrational energy (Hartree): 0.1243
Internal energy at 0 K (Hartree): -400.629066
Internal energy at 298.15 K (Hartree): -400.621831
Enthalpy at 298.15 K (Hartree): -400.620887
Free energy at 298.15 K (Hartree): -400.660562
Heat capacity at 298.15 K (cal/mol K): 28.922
Atomization energy at 0 K (kcal/mol): -1600.9706142991
Atomization energy at 298.15 K (kcal/mol): -1610.651823151
Atomization enthalpy at 298.15 K (kcal/mol): -1619.541743154
Atomization free energy at 298.15 K (kcal/mol): -1491.2280753251