Molecule SMILES: C#CCOC1CC2NC12
Rotational constants A, B, C (GHz): 5.07805, 0.8011, 0.75915
Dipole moment mu (Debye): 2.4906
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1505.571
Zero-point vibrational energy (Hartree): 0.146119
Internal energy at 0 K (Hartree): -401.843268
Internal energy at 298.15 K (Hartree): -401.834576
Enthalpy at 298.15 K (Hartree): -401.833632
Free energy at 298.15 K (Hartree): -401.87751
Heat capacity at 298.15 K (cal/mol K): 32.225
Atomization energy at 0 K (kcal/mol): -1735.0416772031
Atomization energy at 298.15 K (kcal/mol): -1745.5857109301
Atomization enthalpy at 298.15 K (kcal/mol): -1755.661622943
Atomization free energy at 298.15 K (kcal/mol): -1613.651316171