Molecule SMILES: O=CN1CC2NC2C=C1
Rotational constants A, B, C (GHz): 3.71463, 1.25956, 1.06029
Dipole moment mu (Debye): 4.8472
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1125.2051
Zero-point vibrational energy (Hartree): 0.138728
Internal energy at 0 K (Hartree): -418.015958
Internal energy at 298.15 K (Hartree): -418.008551
Enthalpy at 298.15 K (Hartree): -418.007607
Free energy at 298.15 K (Hartree): -418.048098
Heat capacity at 298.15 K (cal/mol K): 28.569
Atomization energy at 0 K (kcal/mol): -1694.802035069
Atomization energy at 298.15 K (kcal/mol): -1705.263237608
Atomization enthalpy at 298.15 K (kcal/mol): -1714.746153616
Atomization free energy at 298.15 K (kcal/mol): -1578.470024086