Molecule SMILES: O=C1NC2CCCC2N1
Rotational constants A, B, C (GHz): 3.09208, 1.44064, 1.25518
Dipole moment mu (Debye): 4.3165
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1057.5268
Zero-point vibrational energy (Hartree): 0.163381
Internal energy at 0 K (Hartree): -419.281741
Internal energy at 298.15 K (Hartree): -419.273978
Enthalpy at 298.15 K (Hartree): -419.273034
Free energy at 298.15 K (Hartree): -419.31451
Heat capacity at 298.15 K (cal/mol K): 30.139
Atomization energy at 0 K (kcal/mol): -1861.2406397021
Atomization energy at 298.15 K (kcal/mol): -1873.2555545251
Atomization enthalpy at 298.15 K (kcal/mol): -1883.924462543
Atomization free energy at 298.15 K (kcal/mol): -1731.932370108