Molecule SMILES: N#CC1NC2C3OC3C12
Rotational constants A, B, C (GHz): 3.11973, 1.65715, 1.3696
Dipole moment mu (Debye): 6.2373
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 931.4594
Zero-point vibrational energy (Hartree): 0.113564
Internal energy at 0 K (Hartree): -416.72841
Internal energy at 298.15 K (Hartree): -416.721514
Enthalpy at 298.15 K (Hartree): -416.72057
Free energy at 298.15 K (Hartree): -416.759832
Heat capacity at 298.15 K (cal/mol K): 26.911
Atomization energy at 0 K (kcal/mol): -1514.705697051
Atomization energy at 298.15 K (kcal/mol): -1523.7104512011
Atomization enthalpy at 298.15 K (kcal/mol): -1532.007375199
Atomization free energy at 298.15 K (kcal/mol): -1411.294096378