Molecule SMILES: CCC1OC(=N)C2NC12
Rotational constants A, B, C (GHz): 2.8001, 1.36751, 1.02174
Dipole moment mu (Debye): 3.6374
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1203.7869
Zero-point vibrational energy (Hartree): 0.160732
Internal energy at 0 K (Hartree): -419.205088
Internal energy at 298.15 K (Hartree): -419.196828
Enthalpy at 298.15 K (Hartree): -419.195883
Free energy at 298.15 K (Hartree): -419.238121
Heat capacity at 298.15 K (cal/mol K): 31.542
Atomization energy at 0 K (kcal/mol): -1813.140192325
Atomization energy at 298.15 K (kcal/mol): -1824.843235175
Atomization enthalpy at 298.15 K (kcal/mol): -1835.511515684
Atomization free energy at 298.15 K (kcal/mol): -1683.997585107