Molecule SMILES: N=C1NC=NCCCO1
Rotational constants A, B, C (GHz): 2.29738, 1.8673, 1.20746
Dipole moment mu (Debye): 1.5512
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1042.5945
Zero-point vibrational energy (Hartree): 0.150284
Internal energy at 0 K (Hartree): -435.272663
Internal energy at 298.15 K (Hartree): -435.264772
Enthalpy at 298.15 K (Hartree): -435.263827
Free energy at 298.15 K (Hartree): -435.304925
Heat capacity at 298.15 K (cal/mol K): 30.618
Atomization energy at 0 K (kcal/mol): -1706.939941656
Atomization energy at 298.15 K (kcal/mol): -1717.985355074
Atomization enthalpy at 298.15 K (kcal/mol): -1728.060639578
Atomization free energy at 298.15 K (kcal/mol): -1583.690898966