Molecule SMILES: N#CC12OC1CC21CN1
Rotational constants A, B, C (GHz): 2.37136, 1.77459, 1.2185
Dipole moment mu (Debye): 2.9237
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1008.2331
Zero-point vibrational energy (Hartree): 0.112488
Internal energy at 0 K (Hartree): -416.742634
Internal energy at 298.15 K (Hartree): -416.735106
Enthalpy at 298.15 K (Hartree): -416.734162
Free energy at 298.15 K (Hartree): -416.774764
Heat capacity at 298.15 K (cal/mol K): 28.544
Atomization energy at 0 K (kcal/mol): -1523.6313850671
Atomization energy at 298.15 K (kcal/mol): -1532.239553529
Atomization enthalpy at 298.15 K (kcal/mol): -1540.536477527
Atomization free energy at 298.15 K (kcal/mol): -1420.664060766