Molecule SMILES: OCC1OC(=N)C2NC12
Rotational constants A, B, C (GHz): 2.81939, 1.39144, 1.03404
Dipole moment mu (Debye): 3.0374
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1139.4249
Zero-point vibrational energy (Hartree): 0.13766
Internal energy at 0 K (Hartree): -455.126338
Internal energy at 298.15 K (Hartree): -455.118472
Enthalpy at 298.15 K (Hartree): -455.117527
Free energy at 298.15 K (Hartree): -455.15899
Heat capacity at 298.15 K (cal/mol K): 30.012
Atomization energy at 0 K (kcal/mol): -1627.390625726
Atomization energy at 298.15 K (kcal/mol): -1637.563174125
Atomization enthalpy at 298.15 K (kcal/mol): -1647.045462624
Atomization free energy at 298.15 K (kcal/mol): -1511.1238756791