Molecule SMILES: OC12CCC3C1N3C2=N
Rotational constants A, B, C (GHz): 2.4517, 1.97219, 1.55861
Dipole moment mu (Debye): 2.1186
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 915.6681
Zero-point vibrational energy (Hartree): 0.137453
Internal energy at 0 K (Hartree): -417.976785
Internal energy at 298.15 K (Hartree): -417.969433
Enthalpy at 298.15 K (Hartree): -417.968489
Free energy at 298.15 K (Hartree): -418.008251
Heat capacity at 298.15 K (cal/mol K): 29.326
Atomization energy at 0 K (kcal/mol): -1670.2206250121
Atomization energy at 298.15 K (kcal/mol): -1680.716340546
Atomization enthalpy at 298.15 K (kcal/mol): -1690.199256554
Atomization free energy at 298.15 K (kcal/mol): -1553.4656729631