Molecule SMILES: N=C1NC2CC2NC1=O
Rotational constants A, B, C (GHz): 2.89399, 1.66169, 1.14682
Dipole moment mu (Debye): 5.4573
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1029.865
Zero-point vibrational energy (Hartree): 0.127454
Internal energy at 0 K (Hartree): -434.094545
Internal energy at 298.15 K (Hartree): -434.087042
Enthalpy at 298.15 K (Hartree): -434.086098
Free energy at 298.15 K (Hartree): -434.127033
Heat capacity at 298.15 K (cal/mol K): 29.053
Atomization energy at 0 K (kcal/mol): -1595.511913508
Atomization energy at 298.15 K (kcal/mol): -1605.02369493
Atomization enthalpy at 298.15 K (kcal/mol): -1613.913614933
Atomization free energy at 298.15 K (kcal/mol): -1485.775649624