Molecule SMILES: CC1=C(N)OC(=N)N1
Rotational constants A, B, C (GHz): 3.53263, 1.86012, 1.23598
Dipole moment mu (Debye): 3.087
Isotropic polarizability alpha (Bohr^3): 66.24
HOMO energy (Hartree): -0.1841
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 944.0152
Zero-point vibrational energy (Hartree): 0.119235
Internal energy at 0 K (Hartree): -396.010767
Internal energy at 298.15 K (Hartree): -396.002648
Enthalpy at 298.15 K (Hartree): -396.001704
Free energy at 298.15 K (Hartree): -396.043053
Heat capacity at 298.15 K (cal/mol K): 29.684
Atomization energy at 0 K (kcal/mol): -1446.788515454
Atomization energy at 298.15 K (kcal/mol): -1455.024571079
Atomization enthalpy at 298.15 K (kcal/mol): -1463.322122586
Atomization free energy at 298.15 K (kcal/mol): -1346.052613157