Molecule SMILES: N#CC1OC2CNC12
Rotational constants A, B, C (GHz): 4.13689, 1.82166, 1.55944
Dipole moment mu (Debye): 5.5323
Isotropic polarizability alpha (Bohr^3): 61.47
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 816.6892
Zero-point vibrational energy (Hartree): 0.108422
Internal energy at 0 K (Hartree): -378.672098
Internal energy at 298.15 K (Hartree): -378.665472
Enthalpy at 298.15 K (Hartree): -378.664527
Free energy at 298.15 K (Hartree): -378.703158
Heat capacity at 298.15 K (cal/mol K): 24.596
Atomization energy at 0 K (kcal/mol): -1383.217461191
Atomization energy at 298.15 K (kcal/mol): -1391.502462518
Atomization enthalpy at 298.15 K (kcal/mol): -1399.206390511
Atomization free energy at 298.15 K (kcal/mol): -1288.705820665