Molecule SMILES: N#CC1NC11CCOC1
Rotational constants A, B, C (GHz): 3.56802, 1.12193, 0.97446
Dipole moment mu (Debye): 3.5155
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1202.5929
Zero-point vibrational energy (Hartree): 0.137387
Internal energy at 0 K (Hartree): -417.992351
Internal energy at 298.15 K (Hartree): -417.98435
Enthalpy at 298.15 K (Hartree): -417.983406
Free energy at 298.15 K (Hartree): -418.025808
Heat capacity at 298.15 K (cal/mol K): 29.559
Atomization energy at 0 K (kcal/mol): -1679.988430106
Atomization energy at 298.15 K (kcal/mol): -1690.076892299
Atomization enthalpy at 298.15 K (kcal/mol): -1699.559808307
Atomization free energy at 298.15 K (kcal/mol): -1564.482848476