Molecule SMILES: O=C1C2CN2C1C1CN1
Rotational constants A, B, C (GHz): 2.91865, 1.34064, 1.01645
Dipole moment mu (Debye): 0.9778
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1158.3567
Zero-point vibrational energy (Hartree): 0.136633
Internal energy at 0 K (Hartree): -417.939601
Internal energy at 298.15 K (Hartree): -417.931827
Enthalpy at 298.15 K (Hartree): -417.930883
Free energy at 298.15 K (Hartree): -417.972746
Heat capacity at 298.15 K (cal/mol K): 29.165
Atomization energy at 0 K (kcal/mol): -1646.887330356
Atomization energy at 298.15 K (kcal/mol): -1657.118237092
Atomization enthalpy at 298.15 K (kcal/mol): -1666.6011531
Atomization free energy at 298.15 K (kcal/mol): -1531.185965918