Molecule SMILES: N#CC12NC1C1CC2O1
Rotational constants A, B, C (GHz): 3.55134, 1.52505, 1.33065
Dipole moment mu (Debye): 3.7232
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 947.558
Zero-point vibrational energy (Hartree): 0.114919
Internal energy at 0 K (Hartree): -416.746809
Internal energy at 298.15 K (Hartree): -416.740298
Enthalpy at 298.15 K (Hartree): -416.739354
Free energy at 298.15 K (Hartree): -416.777706
Heat capacity at 298.15 K (cal/mol K): 26.173
Atomization energy at 0 K (kcal/mol): -1526.251235142
Atomization energy at 298.15 K (kcal/mol): -1535.497580257
Atomization enthalpy at 298.15 K (kcal/mol): -1543.794504255
Atomization free energy at 298.15 K (kcal/mol): -1422.510192244