Molecule SMILES: c1(nnon1)OC(=N)N
Rotational constants A, B, C (GHz): 5.22505, 1.0623, 0.88491
Dipole moment mu (Debye): 2.8269
Isotropic polarizability alpha (Bohr^3): 58.22
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0815
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1185.1137
Zero-point vibrational energy (Hartree): 0.077014
Internal energy at 0 K (Hartree): -502.064339
Internal energy at 298.15 K (Hartree): -502.05675
Enthalpy at 298.15 K (Hartree): -502.055806
Free energy at 298.15 K (Hartree): -502.097851
Heat capacity at 298.15 K (cal/mol K): 27.068
Atomization energy at 0 K (kcal/mol): -1143.015801117
Atomization energy at 298.15 K (kcal/mol): -1148.917523262
Atomization enthalpy at 298.15 K (kcal/mol): -1155.435459245
Atomization free energy at 298.15 K (kcal/mol): -1059.791792483