Molecule SMILES: OC1C2C3C1N=CN23
Rotational constants A, B, C (GHz): 4.52823, 2.25501, 1.88496
Dipole moment mu (Debye): 1.1795
Isotropic polarizability alpha (Bohr^3): 59.59
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 702.1567
Zero-point vibrational energy (Hartree): 0.10911
Internal energy at 0 K (Hartree): -378.662638
Internal energy at 298.15 K (Hartree): -378.65684
Enthalpy at 298.15 K (Hartree): -378.655896
Free energy at 298.15 K (Hartree): -378.692218
Heat capacity at 298.15 K (cal/mol K): 23.292
Atomization energy at 0 K (kcal/mol): -1377.2812260511
Atomization energy at 298.15 K (kcal/mol): -1386.08580483
Atomization enthalpy at 298.15 K (kcal/mol): -1393.790360332
Atomization free energy at 298.15 K (kcal/mol): -1281.8408722051