Molecule SMILES: O=C1NC2CC3C2N13
Rotational constants A, B, C (GHz): 4.23507, 2.32904, 2.00679
Dipole moment mu (Debye): 4.9029
Isotropic polarizability alpha (Bohr^3): 60.09
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 691.5079
Zero-point vibrational energy (Hartree): 0.110285
Internal energy at 0 K (Hartree): -378.711906
Internal energy at 298.15 K (Hartree): -378.706398
Enthalpy at 298.15 K (Hartree): -378.705454
Free energy at 298.15 K (Hartree): -378.741347
Heat capacity at 298.15 K (cal/mol K): 22.399
Atomization energy at 0 K (kcal/mol): -1408.197339463
Atomization energy at 298.15 K (kcal/mol): -1417.183895852
Atomization enthalpy at 298.15 K (kcal/mol): -1424.888451354
Atomization free energy at 298.15 K (kcal/mol): -1312.6697618661