Molecule SMILES: O=C1C2C3CN1C23
Rotational constants A, B, C (GHz): 5.92176, 3.06773, 2.63602
Dipole moment mu (Debye): 4.1984
Isotropic polarizability alpha (Bohr^3): 53.22
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 533.2622
Zero-point vibrational energy (Hartree): 0.091447
Internal energy at 0 K (Hartree): -323.320332
Internal energy at 298.15 K (Hartree): -323.315355
Enthalpy at 298.15 K (Hartree): -323.314411
Free energy at 298.15 K (Hartree): -323.348923
Heat capacity at 298.15 K (cal/mol K): 19.342
Atomization energy at 0 K (kcal/mol): -1215.275972503
Atomization energy at 298.15 K (kcal/mol): -1222.818630683
Atomization enthalpy at 298.15 K (kcal/mol): -1229.337821684
Atomization free energy at 298.15 K (kcal/mol): -1135.335718466