Molecule SMILES: N#CC1OC11CN2CC12
Rotational constants A, B, C (GHz): 3.8952, 1.14332, 1.06598
Dipole moment mu (Debye): 3.4766
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1124.6763
Zero-point vibrational energy (Hartree): 0.11242
Internal energy at 0 K (Hartree): -416.738604
Internal energy at 298.15 K (Hartree): -416.731179
Enthalpy at 298.15 K (Hartree): -416.730235
Free energy at 298.15 K (Hartree): -416.770835
Heat capacity at 298.15 K (cal/mol K): 27.984
Atomization energy at 0 K (kcal/mol): -1521.1025237971
Atomization energy at 298.15 K (kcal/mol): -1529.775325686
Atomization enthalpy at 298.15 K (kcal/mol): -1538.072249684
Atomization free energy at 298.15 K (kcal/mol): -1418.198577905