Molecule SMILES: N#CC1C2NC1C1OC21
Rotational constants A, B, C (GHz): 4.14518, 1.33238, 1.25255
Dipole moment mu (Debye): 5.1501
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 987.2117
Zero-point vibrational energy (Hartree): 0.115087
Internal energy at 0 K (Hartree): -416.74619
Internal energy at 298.15 K (Hartree): -416.739739
Enthalpy at 298.15 K (Hartree): -416.738794
Free energy at 298.15 K (Hartree): -416.777034
Heat capacity at 298.15 K (cal/mol K): 25.854
Atomization energy at 0 K (kcal/mol): -1525.862807071
Atomization energy at 298.15 K (kcal/mol): -1535.146802726
Atomization enthalpy at 298.15 K (kcal/mol): -1543.443099215
Atomization free energy at 298.15 K (kcal/mol): -1422.088506196