Molecule SMILES: N#CC1C2OC1C1NC21
Rotational constants A, B, C (GHz): 4.2509, 1.33163, 1.25326
Dipole moment mu (Debye): 5.8243
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 989.5767
Zero-point vibrational energy (Hartree): 0.114819
Internal energy at 0 K (Hartree): -416.743313
Internal energy at 298.15 K (Hartree): -416.736818
Enthalpy at 298.15 K (Hartree): -416.735874
Free energy at 298.15 K (Hartree): -416.774191
Heat capacity at 298.15 K (cal/mol K): 26.065
Atomization energy at 0 K (kcal/mol): -1524.057463678
Atomization energy at 298.15 K (kcal/mol): -1533.313848937
Atomization enthalpy at 298.15 K (kcal/mol): -1541.610772935
Atomization free energy at 298.15 K (kcal/mol): -1420.304498109