Molecule SMILES: c1c(ocn1)N
Rotational constants A, B, C (GHz): 9.58198, 3.73874, 2.69846
Dipole moment mu (Debye): 2.9659
Isotropic polarizability alpha (Bohr^3): 44.3
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 451.8468
Zero-point vibrational energy (Hartree): 0.075243
Internal energy at 0 K (Hartree): -301.373496
Internal energy at 298.15 K (Hartree): -301.368495
Enthalpy at 298.15 K (Hartree): -301.36755
Free energy at 298.15 K (Hartree): -301.401649
Heat capacity at 298.15 K (cal/mol K): 18
Atomization energy at 0 K (kcal/mol): -1003.880740583
Atomization energy at 298.15 K (kcal/mol): -1009.629978041
Atomization enthalpy at 298.15 K (kcal/mol): -1014.963177032
Atomization free energy at 298.15 K (kcal/mol): -939.170129976