Molecule SMILES: N#CC1OC11CC2NC12
Rotational constants A, B, C (GHz): 3.8191, 1.14969, 1.07897
Dipole moment mu (Debye): 5.1668
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1120.5852
Zero-point vibrational energy (Hartree): 0.11255
Internal energy at 0 K (Hartree): -416.739944
Internal energy at 298.15 K (Hartree): -416.732499
Enthalpy at 298.15 K (Hartree): -416.731555
Free energy at 298.15 K (Hartree): -416.772179
Heat capacity at 298.15 K (cal/mol K): 28.198
Atomization energy at 0 K (kcal/mol): -1521.943385857
Atomization energy at 298.15 K (kcal/mol): -1530.603637566
Atomization enthalpy at 298.15 K (kcal/mol): -1538.900561564
Atomization free energy at 298.15 K (kcal/mol): -1419.041950001