Molecule SMILES: OCC1C2NC(=N)C12O
Rotational constants A, B, C (GHz): 2.54727, 1.29654, 1.11057
Dipole moment mu (Debye): 1.8968
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1145.9398
Zero-point vibrational energy (Hartree): 0.135356
Internal energy at 0 K (Hartree): -455.091156
Internal energy at 298.15 K (Hartree): -455.082302
Enthalpy at 298.15 K (Hartree): -455.081358
Free energy at 298.15 K (Hartree): -455.125078
Heat capacity at 298.15 K (cal/mol K): 32.822
Atomization energy at 0 K (kcal/mol): -1605.3136040881
Atomization energy at 298.15 K (kcal/mol): -1614.866173595
Atomization enthalpy at 298.15 K (kcal/mol): -1624.349089603
Atomization free energy at 298.15 K (kcal/mol): -1489.843790471