Molecule SMILES: N#CCNC1CC2OC12
Rotational constants A, B, C (GHz): 4.95139, 0.79131, 0.7515
Dipole moment mu (Debye): 5.287
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1478.1246
Zero-point vibrational energy (Hartree): 0.136152
Internal energy at 0 K (Hartree): -417.960497
Internal energy at 298.15 K (Hartree): -417.952214
Enthalpy at 298.15 K (Hartree): -417.95127
Free energy at 298.15 K (Hartree): -417.994399
Heat capacity at 298.15 K (cal/mol K): 30.212
Atomization energy at 0 K (kcal/mol): -1659.99975842
Atomization energy at 298.15 K (kcal/mol): -1669.9112630751
Atomization enthalpy at 298.15 K (kcal/mol): -1679.394179083
Atomization free energy at 298.15 K (kcal/mol): -1544.773418295