Molecule SMILES: O=C1NC2CC3C1N3C2
Rotational constants A, B, C (GHz): 3.03849, 1.80704, 1.57327
Dipole moment mu (Debye): 4.3508
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 891.5347
Zero-point vibrational energy (Hartree): 0.140447
Internal energy at 0 K (Hartree): -418.041099
Internal energy at 298.15 K (Hartree): -418.034632
Enthalpy at 298.15 K (Hartree): -418.033688
Free energy at 298.15 K (Hartree): -418.071904
Heat capacity at 298.15 K (cal/mol K): 26.684
Atomization energy at 0 K (kcal/mol): -1710.578238838
Atomization energy at 298.15 K (kcal/mol): -1721.629299837
Atomization enthalpy at 298.15 K (kcal/mol): -1731.112215845
Atomization free energy at 298.15 K (kcal/mol): -1593.4085033401