Molecule SMILES: CCC1(O)C2CN2C1=N
Rotational constants A, B, C (GHz): 2.44391, 1.46871, 1.30341
Dipole moment mu (Debye): 1.8593
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1092.5277
Zero-point vibrational energy (Hartree): 0.158219
Internal energy at 0 K (Hartree): -419.164115
Internal energy at 298.15 K (Hartree): -419.155047
Enthalpy at 298.15 K (Hartree): -419.154103
Free energy at 298.15 K (Hartree): -419.197604
Heat capacity at 298.15 K (cal/mol K): 34.21
Atomization energy at 0 K (kcal/mol): -1787.4292660681
Atomization energy at 298.15 K (kcal/mol): -1798.6252816461
Atomization enthalpy at 298.15 K (kcal/mol): -1809.294189664
Atomization free energy at 298.15 K (kcal/mol): -1658.572802954