Molecule SMILES: OC12CC1N1N=CC=C21
Rotational constants A, B, C (GHz): 4.0028, 1.5106, 1.2677
Dipole moment mu (Debye): 1.9128
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 963.0584
Zero-point vibrational energy (Hartree): 0.114562
Internal energy at 0 K (Hartree): -416.748065
Internal energy at 298.15 K (Hartree): -416.741421
Enthalpy at 298.15 K (Hartree): -416.740477
Free energy at 298.15 K (Hartree): -416.778883
Heat capacity at 298.15 K (cal/mol K): 26.655
Atomization energy at 0 K (kcal/mol): -1527.039386446
Atomization energy at 298.15 K (kcal/mol): -1536.2022728641
Atomization enthalpy at 298.15 K (kcal/mol): -1544.499196862
Atomization free energy at 298.15 K (kcal/mol): -1423.248770337