Molecule SMILES: CCC1C2COC(=N)N12
Rotational constants A, B, C (GHz): 2.34771, 1.64191, 1.26738
Dipole moment mu (Debye): 3.9816
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1078.7829
Zero-point vibrational energy (Hartree): 0.160706
Internal energy at 0 K (Hartree): -419.202557
Internal energy at 298.15 K (Hartree): -419.194313
Enthalpy at 298.15 K (Hartree): -419.193369
Free energy at 298.15 K (Hartree): -419.235555
Heat capacity at 298.15 K (cal/mol K): 31.181
Atomization energy at 0 K (kcal/mol): -1811.5519670461
Atomization energy at 298.15 K (kcal/mol): -1823.2650500401
Atomization enthalpy at 298.15 K (kcal/mol): -1833.9339580581
Atomization free energy at 298.15 K (kcal/mol): -1682.387397013