Molecule SMILES: N#CC1CNC11COC1
Rotational constants A, B, C (GHz): 2.57329, 1.44944, 1.10101
Dipole moment mu (Debye): 4.7519
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1108.8205
Zero-point vibrational energy (Hartree): 0.136765
Internal energy at 0 K (Hartree): -417.968997
Internal energy at 298.15 K (Hartree): -417.960869
Enthalpy at 298.15 K (Hartree): -417.959925
Free energy at 298.15 K (Hartree): -418.002398
Heat capacity at 298.15 K (cal/mol K): 29.7
Atomization energy at 0 K (kcal/mol): -1665.33358492
Atomization energy at 298.15 K (kcal/mol): -1675.34235347
Atomization enthalpy at 298.15 K (kcal/mol): -1684.825269478
Atomization free energy at 298.15 K (kcal/mol): -1549.792862786