Molecule SMILES: CCC1OC(=N)N2CC12
Rotational constants A, B, C (GHz): 2.9532, 1.33056, 1.02117
Dipole moment mu (Debye): 4.2969
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1205.1233
Zero-point vibrational energy (Hartree): 0.160368
Internal energy at 0 K (Hartree): -419.204901
Internal energy at 298.15 K (Hartree): -419.196621
Enthalpy at 298.15 K (Hartree): -419.195677
Free energy at 298.15 K (Hartree): -419.238068
Heat capacity at 298.15 K (cal/mol K): 31.382
Atomization energy at 0 K (kcal/mol): -1813.022848142
Atomization energy at 298.15 K (kcal/mol): -1824.713340812
Atomization enthalpy at 298.15 K (kcal/mol): -1835.38224883
Atomization free energy at 298.15 K (kcal/mol): -1683.96432713