Molecule SMILES: NC1COC(=N)NC1=N
Rotational constants A, B, C (GHz): 3.02154, 1.40055, 0.98925
Dipole moment mu (Debye): 0.9653
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1152.2431
Zero-point vibrational energy (Hartree): 0.139114
Internal energy at 0 K (Hartree): -451.350966
Internal energy at 298.15 K (Hartree): -451.342659
Enthalpy at 298.15 K (Hartree): -451.341715
Free energy at 298.15 K (Hartree): -451.384082
Heat capacity at 298.15 K (cal/mol K): 31.236
Atomization energy at 0 K (kcal/mol): -1607.471607539
Atomization energy at 298.15 K (kcal/mol): -1617.36679696
Atomization enthalpy at 298.15 K (kcal/mol): -1626.849712968
Atomization free energy at 298.15 K (kcal/mol): -1491.135831502