Molecule SMILES: OC1C2C3C4C1CC4N23
Rotational constants A, B, C (GHz): 2.99425, 1.97654, 1.5848
Dipole moment mu (Debye): 1.7928
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 881.0184
Zero-point vibrational energy (Hartree): 0.150536
Internal energy at 0 K (Hartree): -401.887054
Internal energy at 298.15 K (Hartree): -401.880626
Enthalpy at 298.15 K (Hartree): -401.879681
Free energy at 298.15 K (Hartree): -401.917455
Heat capacity at 298.15 K (cal/mol K): 27.398
Atomization energy at 0 K (kcal/mol): -1762.517786277
Atomization energy at 298.15 K (kcal/mol): -1774.48250038
Atomization enthalpy at 298.15 K (kcal/mol): -1784.557784884
Atomization free energy at 298.15 K (kcal/mol): -1638.7171631761