Molecule SMILES: O=CC1=NCC2CC2N1
Rotational constants A, B, C (GHz): 3.53322, 1.29316, 1.03873
Dipole moment mu (Debye): 2.8907
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.1676
Electronic spatial extent r2 (Bohr^2): 1135.9812
Zero-point vibrational energy (Hartree): 0.138043
Internal energy at 0 K (Hartree): -418.019761
Internal energy at 298.15 K (Hartree): -418.012185
Enthalpy at 298.15 K (Hartree): -418.011241
Free energy at 298.15 K (Hartree): -418.052017
Heat capacity at 298.15 K (cal/mol K): 29.084
Atomization energy at 0 K (kcal/mol): -1697.1884517961
Atomization energy at 298.15 K (kcal/mol): -1707.5436053141
Atomization enthalpy at 298.15 K (kcal/mol): -1717.026521322
Atomization free energy at 298.15 K (kcal/mol): -1580.929231857