Molecule SMILES: C1C2C1C1OC=NCC21
Rotational constants A, B, C (GHz): 2.97731, 1.77553, 1.45876
Dipole moment mu (Debye): 2.4409
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 939.4036
Zero-point vibrational energy (Hartree): 0.150961
Internal energy at 0 K (Hartree): -401.927016
Internal energy at 298.15 K (Hartree): -401.920102
Enthalpy at 298.15 K (Hartree): -401.919157
Free energy at 298.15 K (Hartree): -401.958715
Heat capacity at 298.15 K (cal/mol K): 27.438
Atomization energy at 0 K (kcal/mol): -1787.594300935
Atomization energy at 298.15 K (kcal/mol): -1799.254045664
Atomization enthalpy at 298.15 K (kcal/mol): -1809.329330168
Atomization free energy at 298.15 K (kcal/mol): -1664.608184516